3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one)

C114H108N6O18S5 — CID 157468036

IUPAC3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one)
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCOCC2)c1O.CCc1cc2c(=O)c(-c3ncc(C)s3)coc2c(CC2CCCCC2)c1O.CCc1cc2c(=O)c(-c3ncc(C)s3)coc2c(CC2CCCCC2)c1O.COc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1.O=c1c(-c2nc3ccccc3s2)coc2c(CC3CCCCC3)c(O)ccc12
InChIInChI=1S/C24H15NO5S.C23H22N2O4S.C23H21NO3S.2C22H25NO3S/c1-28-19-8-4-2-6-16(19)24(27)30-14-10-11-15-20(12-14)29-13-17(22(15)26)23-25-18-7-3-5-9-21(18)31-23;1-2-14-11-15-21(27)17(23-24-18-5-3-4-6-19(18)30-23)13-29-22(15)16(20(14)26)12-25-7-9-28-10-8-25;25-19-11-10-15-21(26)17(23-24-18-8-4-5-9-20(18)28-23)13-27-22(15)16(19)12-14-6-2-1-3-7-14;2*1-3-15-10-17-20(25)18(22-23-11-13(2)27-22)12-26-21(17)16(19(15)24)9-14-7-5-4-6-8-14/h2-13H,1H3;3-6,11,13,26H,2,7-10,12H2,1H3;4-5,8-11,13-14,25H,1-3,6-7,12H2;2*10-12,14,24H,3-9H2,1-2H3
InChIKeyBURXTWWGLJNEEW-UHFFFAOYSA-N
MW2010.48 g/mol
LogP26.60
Rot. Bonds19

About 3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one)

3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one) (PubChem CID 157468036) has the molecular formula C114H108N6O18S5 and a molecular weight of 2010.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one).

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one)
PubChem CID157468036
Molecular FormulaC114H108N6O18S5
Molecular Weight2010.48 g/mol
Exact Mass2008.63
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one)
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCOCC2)c1O.CCc1cc2c(=O)c(-c3ncc(C)s3)coc2c(CC2CCCCC2)c1O.CCc1cc2c(=O)c(-c3ncc(C)s3)coc2c(CC2CCCCC2)c1O.COc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1.O=c1c(-c2nc3ccccc3s2)coc2c(CC3CCCCC3)c(O)ccc12
InChIInChI=1S/C24H15NO5S.C23H22N2O4S.C23H21NO3S.2C22H25NO3S/c1-28-19-8-4-2-6-16(19)24(27)30-14-10-11-15-20(12-14)29-13-17(22(15)26)23-25-18-7-3-5-9-21(18)31-23;1-2-14-11-15-21(27)17(23-24-18-5-3-4-6-19(18)30-23)13-29-22(15)16(20(14)26)12-25-7-9-28-10-8-25;25-19-11-10-15-21(26)17(23-24-18-8-4-5-9-20(18)28-23)13-27-22(15)16(19)12-14-6-2-1-3-7-14;2*1-3-15-10-17-20(25)18(22-23-11-13(2)27-22)12-26-21(17)16(19(15)24)9-14-7-5-4-6-8-14/h2-13H,1H3;3-6,11,13,26H,2,7-10,12H2,1H3;4-5,8-11,13-14,25H,1-3,6-7,12H2;2*10-12,14,24H,3-9H2,1-2H3
InChIKeyBURXTWWGLJNEEW-UHFFFAOYSA-N
XLogP26.60
TPSA344.42 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002010.48
LogP ≤ 526.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4H-chromen-4-one
CID 5429368
3-(benzo[d]thiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholinomethyl)-4H-chromen-4-one
CID 1113697
3-(1,3-Benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 123460060
3-[4-[2-[[3-(1,3-benzothiazol-2-yl)-6-ethyl-4,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl-methylamino]ethyl]-1,3-thiazol-2-yl]-6-ethyl-7-hydroxy-8-[(3-pyridin-3-ylpiperidin-1-yl)methyl]chromen-4-one
CID 123520822
[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl]-methylazanium
CID 144778376
3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[2-[2-[6-ethyl-7-hydroxy-4-oxo-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-3-yl]-1,3-thiazol-4-yl]ethyl-methylamino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 144778377
3-(1,3-Benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
CID 123323797
Diethyl-[[6-ethyl-7-hydroxy-3-[5-[2-[7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-4-oxochromen-8-yl]methyl]-methylazanium
CID 123860645
6-Ethyl-3-[5-[1-[[6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]piperidin-3-yl]-1,3-benzothiazol-2-yl]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
CID 123997231
3-(1,3-Benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
CID 129035257
3-(1,3-Benzothiazol-2-yl)-2-[3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-6-yl]propyl]-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
CID 144778375
3-(1,3-Benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 144778390

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one)?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one) (CID 157468036) is 3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one).
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one)?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one) is CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCOCC2)c1O.CCc1cc2c(=O)c(-c3ncc(C)s3)coc2c(CC2CCCCC2)c1O.CCc1cc2c(=O)c(-c3ncc(C)s3)coc2c(CC2CCCCC2)c1O.COc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1.O=c1c(-c2nc3ccccc3s2)coc2c(CC3CCCCC3)c(O)ccc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one)?
The InChIKey is BURXTWWGLJNEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO5S.C23H22N2O4S.C23H21NO3S.2C22H25NO3S/c1-28-19-8-4-2-6-16(19)24(27)30-14-10-11-15-20(12-14)29-13-17(22(15)26)23-25-18-7-3-5-9-21(18)31-23;1-2-14-11-15-21(27)17(23-24-18-5-3-4-6-19(18)30-23)13-29-22(15)16(20(14)26)12-25-7-9-28-10-8-25;25-19-11-10-15-21(26)17(23-24-18-8-4-5-9-20(18)28-23)13-27-22(15)16(19)12-14-6-2-1-3-7-14;2*1-3-15-10-17-20(25)18(22-23-11-13(2)27-22)12-26-21(17)16(19(15)24)9-14-7-5-4-6-8-14/h2-13H,1H3;3-6,11,13,26H,2,7-10,12H2,1H3;4-5,8-11,13-14,25H,1-3,6-7,12H2;2*10-12,14,24H,3-9H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one)?
3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one) has a molecular weight of 2010.48 g/mol, XLogP of 26.60, 19 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-7-hydroxychromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] 2-methoxybenzoate;bis(8-(cyclohexylmethyl)-6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)chromen-4-one) is sourced from PubChem (CID 157468036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).