8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide

C43H49N5O6S+2 — CID 144778373

IUPAC8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide
SMILESCCc1cc2c(=O)c(/C(N)=N/C)coc2c(C[NH+]2CCC(C3CC[NH+](Cc4c(O)ccc5c(=O)c(-c6nc7ccccc7s6)c(C)oc45)[C@H](C)C3)CC2)c1O
InChIInChI=1S/C43H47N5O6S/c1-5-25-19-29-38(51)32(42(44)45-4)22-53-40(29)31(37(25)50)20-47-15-12-26(13-16-47)27-14-17-48(23(2)18-27)21-30-34(49)11-10-28-39(52)36(24(3)54-41(28)30)43-46-33-8-6-7-9-35(33)55-43/h6-11,19,22-23,26-27,49-50H,5,12-18,20-21H2,1-4H3,(H2,44,45)/p+2/t23-,27?/m1/s1
InChIKeyCOGQEPIUWFTZLZ-BRIWLPCBSA-P
MW763.96 g/mol
LogP4.47
Rot. Bonds8

About 8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide

8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide (PubChem CID 144778373) has the molecular formula C43H49N5O6S+2 and a molecular weight of 763.96 g/mol. Its IUPAC name is 8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide.

Molecular Properties

Compound Name8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide
PubChem CID144778373
Molecular FormulaC43H49N5O6S+2
Molecular Weight763.96 g/mol
Exact Mass763.34
IUPAC Name8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide
SMILESCCc1cc2c(=O)c(/C(N)=N/C)coc2c(C[NH+]2CCC(C3CC[NH+](Cc4c(O)ccc5c(=O)c(-c6nc7ccccc7s6)c(C)oc45)[C@H](C)C3)CC2)c1O
InChIInChI=1S/C43H47N5O6S/c1-5-25-19-29-38(51)32(42(44)45-4)22-53-40(29)31(37(25)50)20-47-15-12-26(13-16-47)27-14-17-48(23(2)18-27)21-30-34(49)11-10-28-39(52)36(24(3)54-41(28)30)43-46-33-8-6-7-9-35(33)55-43/h6-11,19,22-23,26-27,49-50H,5,12-18,20-21H2,1-4H3,(H2,44,45)/p+2/t23-,27?/m1/s1
InChIKeyCOGQEPIUWFTZLZ-BRIWLPCBSA-P
XLogP4.47
TPSA161.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.96
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-((piperidin-1-yl)methyl)-4H-chromen-4-one
CID 1286902
2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methyl-1-piperidinyl)methyl]-4H-chromen-4-one
CID 5737438
2-amino-3-(benzo[d]thiazol-2-yl)-8-((3,3-dimethylpiperidin-1-yl)methyl)-7-hydroxy-4H-chromen-4-one
CID 5912550
2-amino-8-(azepan-1-ylmethyl)-3-(benzo[d]thiazol-2-yl)-7-hydroxy-4H-chromen-4-one
CID 5925913
2-methoxy-3-methyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide
CID 141483825
N-[2-[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide
CID 141483828
2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-methylpropoxy)benzamide
CID 141483829
2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide
CID 141483850
N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide
CID 141483851
N-[2-[2-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide
CID 141483856
2-[[3-(1,3-Benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromen-2-yl]methoxy]acetic acid
CID 5506031
2-Amino-3-benzothiazol-2-yl-7-hydroxy-8-(4-methyl-piperidin-1-ylmethyl)-chromen-4-one
CID 5909617

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide?
The IUPAC name of 8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide (CID 144778373) is 8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide.
What is the SMILES notation for 8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide?
The canonical SMILES for 8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide is CCc1cc2c(=O)c(/C(N)=N/C)coc2c(C[NH+]2CCC(C3CC[NH+](Cc4c(O)ccc5c(=O)c(-c6nc7ccccc7s6)c(C)oc45)[C@H](C)C3)CC2)c1O.
What is the InChIKey of 8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide?
The InChIKey is COGQEPIUWFTZLZ-BRIWLPCBSA-P. The full InChI is InChI=1S/C43H47N5O6S/c1-5-25-19-29-38(51)32(42(44)45-4)22-53-40(29)31(37(25)50)20-47-15-12-26(13-16-47)27-14-17-48(23(2)18-27)21-30-34(49)11-10-28-39(52)36(24(3)54-41(28)30)43-46-33-8-6-7-9-35(33)55-43/h6-11,19,22-23,26-27,49-50H,5,12-18,20-21H2,1-4H3,(H2,44,45)/p+2/t23-,27?/m1/s1.
What are the key properties of 8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide?
8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide has a molecular weight of 763.96 g/mol, XLogP of 4.47, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(2R)-1-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]-2-methylpiperidin-1-ium-4-yl]piperidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-N'-methyl-4-oxochromene-3-carboximidamide is sourced from PubChem (CID 144778373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).