4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid

C23H22N2O5S2 — CID 124581588

IUPAC4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)cc1
InChIInChI=1S/C23H22N2O5S2/c26-20(16-3-1-2-4-17(16)22(29)30)24-15-9-10-18-19(11-15)32-23(25-18)31-12-13-5-7-14(8-6-13)21(27)28/h5-11,16-17H,1-4,12H2,(H,24,26)(H,27,28)(H,29,30)/t16-,17-/m0/s1
InChIKeyNZZVLIRIKNOWJU-IRXDYDNUSA-N
MW470.57 g/mol
LogP5.12
Rot. Bonds7

About 4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid

4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 124581588) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID124581588
Molecular FormulaC23H22N2O5S2
Molecular Weight470.57 g/mol
Exact Mass470.10
IUPAC Name4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)cc1
InChIInChI=1S/C23H22N2O5S2/c26-20(16-3-1-2-4-17(16)22(29)30)24-15-9-10-18-19(11-15)32-23(25-18)31-12-13-5-7-14(8-6-13)21(27)28/h5-11,16-17H,1-4,12H2,(H,24,26)(H,27,28)(H,29,30)/t16-,17-/m0/s1
InChIKeyNZZVLIRIKNOWJU-IRXDYDNUSA-N
XLogP5.12
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 132863124
trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 94848507
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
CID 2880608
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 64822745
methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3750114
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
4-[[6-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid
CID 98122539
N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide
CID 20939459
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide
CID 3859088

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid (CID 124581588) is 4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)cc1.
What is the InChIKey of 4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is NZZVLIRIKNOWJU-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c26-20(16-3-1-2-4-17(16)22(29)30)24-15-9-10-18-19(11-15)32-23(25-18)31-12-13-5-7-14(8-6-13)21(27)28/h5-11,16-17H,1-4,12H2,(H,24,26)(H,27,28)(H,29,30)/t16-,17-/m0/s1.
What are the key properties of 4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid?
4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 470.57 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 124581588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).