4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid

C23H24N2O3S2 — CID 167476127

IUPAC4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1csc(-c2cccc(C3CCCCC3)c2)n1
InChIInChI=1S/C23H24N2O3S2/c1-28-20-13-18(23(26)27)10-11-19(20)25-30-21-14-29-22(24-21)17-9-5-8-16(12-17)15-6-3-2-4-7-15/h5,8-15,25H,2-4,6-7H2,1H3,(H,26,27)
InChIKeyDJMRTGUIKURMKK-UHFFFAOYSA-N
MW440.59 g/mol
LogP6.68
Rot. Bonds7

About 4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid

4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid (PubChem CID 167476127) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
PubChem CID167476127
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Name4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1csc(-c2cccc(C3CCCCC3)c2)n1
InChIInChI=1S/C23H24N2O3S2/c1-28-20-13-18(23(26)27)10-11-19(20)25-30-21-14-29-22(24-21)17-9-5-8-16(12-17)15-6-3-2-4-7-15/h5,8-15,25H,2-4,6-7H2,1H3,(H,26,27)
InChIKeyDJMRTGUIKURMKK-UHFFFAOYSA-N
XLogP6.68
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476384
4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167475705
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476656
3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167475917
4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid
CID 167475650
3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167476809
4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167475401
3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167475311
4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476156
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid
CID 175564304
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476058
3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475499

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid (CID 167476127) is 4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NSc1csc(-c2cccc(C3CCCCC3)c2)n1.
What is the InChIKey of 4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid?
The InChIKey is DJMRTGUIKURMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-28-20-13-18(23(26)27)10-11-19(20)25-30-21-14-29-22(24-21)17-9-5-8-16(12-17)15-6-3-2-4-7-15/h5,8-15,25H,2-4,6-7H2,1H3,(H,26,27).
What are the key properties of 4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid?
4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid has a molecular weight of 440.59 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167476127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).