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

C23H24N2O5S2 — CID 175564304

IUPAC4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1N(c1csc(-c2ccc(C3CCCCC3)cc2)n1)S(=O)O
InChIInChI=1S/C23H24N2O5S2/c1-30-20-13-18(23(26)27)11-12-19(20)25(32(28)29)21-14-31-22(24-21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,26,27)(H,28,29)
InChIKeyPGPAUEOFQGCSPM-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.84
Rot. Bonds7

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

4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid (PubChem CID 175564304) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid
PubChem CID175564304
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Name4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1N(c1csc(-c2ccc(C3CCCCC3)cc2)n1)S(=O)O
InChIInChI=1S/C23H24N2O5S2/c1-30-20-13-18(23(26)27)11-12-19(20)25(32(28)29)21-14-31-22(24-21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,26,27)(H,28,29)
InChIKeyPGPAUEOFQGCSPM-UHFFFAOYSA-N
XLogP5.84
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine
CID 175564302
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476656
3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475499
4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476127
3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid
CID 175564410
4-(4-carboxy-2-methoxy-N-sulfinatoanilino)-2-(1-methylindazol-7-yl)-1,3-thiazole
CID 175564360
4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167475401
4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid
CID 175564373
4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid
CID 156776250
4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
CID 23023872
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476058
3-cyclohexyl-4-methoxybenzoic acid
CID 21199438

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid (CID 175564304) is 4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1N(c1csc(-c2ccc(C3CCCCC3)cc2)n1)S(=O)O.
What is the InChIKey of 4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid?
The InChIKey is PGPAUEOFQGCSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-30-20-13-18(23(26)27)11-12-19(20)25(32(28)29)21-14-31-22(24-21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid?
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid has a molecular weight of 472.59 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid is sourced from PubChem (CID 175564304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).