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

C48H50N5O6S2+3 — CID 144778375

IUPAC3-(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
SMILESCC1CC[NH+](Cc2c(O)c(CCCc3oc4c(C[NH+]5CC[NH+](C)CC5)c(O)ccc4c(=O)c3-c3nc4ccccc4s3)cc3c(=O)c(-c4nc5ccccc5s4)coc23)CC1
InChIInChI=1S/C48H47N5O6S2/c1-28-16-18-52(19-17-28)26-33-42(55)29(24-31-43(56)34(27-58-45(31)33)47-49-35-9-3-5-12-39(35)60-47)8-7-11-38-41(48-50-36-10-4-6-13-40(36)61-48)44(57)30-14-15-37(54)32(46(30)59-38)25-53-22-20-51(2)21-23-53/h3-6,9-10,12-15,24,27-28,54-55H,7-8,11,16-23,25-26H2,1-2H3/p+3
InChIKeyQTZHMXFARTYBTN-UHFFFAOYSA-Q
MW857.09 g/mol
LogP4.77
Rot. Bonds10

About 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

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 (PubChem CID 144778375) has the molecular formula C48H50N5O6S2+3 and a molecular weight of 857.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID144778375
Molecular FormulaC48H50N5O6S2+3
Molecular Weight857.09 g/mol
Exact Mass856.32
IUPAC Name3-(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
SMILESCC1CC[NH+](Cc2c(O)c(CCCc3oc4c(C[NH+]5CC[NH+](C)CC5)c(O)ccc4c(=O)c3-c3nc4ccccc4s3)cc3c(=O)c(-c4nc5ccccc5s4)coc23)CC1
InChIInChI=1S/C48H47N5O6S2/c1-28-16-18-52(19-17-28)26-33-42(55)29(24-31-43(56)34(27-58-45(31)33)47-49-35-9-3-5-12-39(35)60-47)8-7-11-38-41(48-50-36-10-4-6-13-40(36)61-48)44(57)30-14-15-37(54)32(46(30)59-38)25-53-22-20-51(2)21-23-53/h3-6,9-10,12-15,24,27-28,54-55H,7-8,11,16-23,25-26H2,1-2H3/p+3
InChIKeyQTZHMXFARTYBTN-UHFFFAOYSA-Q
XLogP4.77
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500857.09
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 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
1-[[6-(1,3-Benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid
CID 59577546
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
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-Amino-3-benzothiazol-2-yl-7-hydroxy-8-(4-methyl-piperidin-1-ylmethyl)-chromen-4-one
CID 5909617
2-Amino-3-benzothiazol-2-yl-7-hydroxy-8-(2-methyl-piperidin-1-ylmethyl)-chromen-4-one
CID 6184171
3-Benzothiazol-2-yl-7-hydroxy-8-(2-methyl-piperidin-1-ylmethyl)-chromen-4-one
CID 6184270
2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-(2-morpholin-4-ylethoxy)benzamide
CID 164627787

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC[NH+](Cc2c(O)c(CCCc3oc4c(C[NH+]5CC[NH+](C)CC5)c(O)ccc4c(=O)c3-c3nc4ccccc4s3)cc3c(=O)c(-c4nc5ccccc5s4)coc23)CC1.
What is the InChIKey of 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?
The InChIKey is QTZHMXFARTYBTN-UHFFFAOYSA-Q. The full InChI is InChI=1S/C48H47N5O6S2/c1-28-16-18-52(19-17-28)26-33-42(55)29(24-31-43(56)34(27-58-45(31)33)47-49-35-9-3-5-12-39(35)60-47)8-7-11-38-41(48-50-36-10-4-6-13-40(36)61-48)44(57)30-14-15-37(54)32(46(30)59-38)25-53-22-20-51(2)21-23-53/h3-6,9-10,12-15,24,27-28,54-55H,7-8,11,16-23,25-26H2,1-2H3/p+3.
What are the key properties of 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?
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 has a molecular weight of 857.09 g/mol, XLogP of 4.77, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144778375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).