4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid

C25H27N3O5S2 — CID 167475401

IUPAC4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)N1Cc2nc(-c3ccc(C4CCCCC4)cc3)sc2C1
InChIInChI=1S/C25H27N3O5S2/c1-33-22-13-19(25(29)30)11-12-20(22)27-35(31,32)28-14-21-23(15-28)34-24(26-21)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-13,16,27H,2-6,14-15H2,1H3,(H,29,30)
InChIKeyBZBCFWNGXRUSQB-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.24
Rot. Bonds7

About 4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid

4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid (PubChem CID 167475401) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid
PubChem CID167475401
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Name4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)N1Cc2nc(-c3ccc(C4CCCCC4)cc3)sc2C1
InChIInChI=1S/C25H27N3O5S2/c1-33-22-13-19(25(29)30)11-12-20(22)27-35(31,32)28-14-21-23(15-28)34-24(26-21)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-13,16,27H,2-6,14-15H2,1H3,(H,29,30)
InChIKeyBZBCFWNGXRUSQB-UHFFFAOYSA-N
XLogP5.24
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475614
3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 168726490
3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475722
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476656
4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476127
4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476156
3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475499
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid
CID 175564304
4-[2-[6-(6-cyclohexylnaphthalen-2-yl)-5-methylidene-4H-pyridin-2-yl]ethylamino]-3-methoxybenzoic acid
CID 176970362
3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475737
5-(3,4-dimethoxyphenyl)sulfonyl-2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 53060492
3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid
CID 167476338

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid (CID 167475401) is 4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)N1Cc2nc(-c3ccc(C4CCCCC4)cc3)sc2C1.
What is the InChIKey of 4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid?
The InChIKey is BZBCFWNGXRUSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-33-22-13-19(25(29)30)11-12-20(22)27-35(31,32)28-14-21-23(15-28)34-24(26-21)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-13,16,27H,2-6,14-15H2,1H3,(H,29,30).
What are the key properties of 4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid?
4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid has a molecular weight of 513.64 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167475401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).