4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid

C22H16N2O7S4 — CID 18758517

IUPAC4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid
SMILESCOc1ccc2sc(SCC3(C(=O)O)OC(=O)C(O)=C3Sc3nc4cc(OC)ccc4s3)nc2c1
InChIInChI=1S/C22H16N2O7S4/c1-29-10-3-5-14-12(7-10)23-20(33-14)32-9-22(19(27)28)17(16(25)18(26)31-22)35-21-24-13-8-11(30-2)4-6-15(13)34-21/h3-8,25H,9H2,1-2H3,(H,27,28)
InChIKeyQWIMCUHRJXHLKI-UHFFFAOYSA-N
MW548.65 g/mol
LogP4.96
Rot. Bonds8

About 4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid

4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid (PubChem CID 18758517) has the molecular formula C22H16N2O7S4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid
PubChem CID18758517
Molecular FormulaC22H16N2O7S4
Molecular Weight548.65 g/mol
Exact Mass547.98
IUPAC Name4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid
SMILESCOc1ccc2sc(SCC3(C(=O)O)OC(=O)C(O)=C3Sc3nc4cc(OC)ccc4s3)nc2c1
InChIInChI=1S/C22H16N2O7S4/c1-29-10-3-5-14-12(7-10)23-20(33-14)32-9-22(19(27)28)17(16(25)18(26)31-22)35-21-24-13-8-11(30-2)4-6-15(13)34-21/h3-8,25H,9H2,1-2H3,(H,27,28)
InChIKeyQWIMCUHRJXHLKI-UHFFFAOYSA-N
XLogP4.96
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid with MolForge

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Related Compounds

4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one
CID 18758532
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357
2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 141483854
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 23768398
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 59467896
[2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate
CID 156852710
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1238182
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341
2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208286
4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264159
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1290978

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid?
The IUPAC name of 4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid (CID 18758517) is 4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid is COc1ccc2sc(SCC3(C(=O)O)OC(=O)C(O)=C3Sc3nc4cc(OC)ccc4s3)nc2c1.
What is the InChIKey of 4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid?
The InChIKey is QWIMCUHRJXHLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O7S4/c1-29-10-3-5-14-12(7-10)23-20(33-14)32-9-22(19(27)28)17(16(25)18(26)31-22)35-21-24-13-8-11(30-2)4-6-15(13)34-21/h3-8,25H,9H2,1-2H3,(H,27,28).
What are the key properties of 4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid?
4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid has a molecular weight of 548.65 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid is sourced from PubChem (CID 18758517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).