4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid

C18H13N3O5S2 — CID 168726500

IUPAC4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
SMILES[C-]#[N+]c1cccc(-c2nc(S(=O)(=O)Nc3ccc(C(=O)O)cc3OC)cs2)c1
InChIInChI=1S/C18H13N3O5S2/c1-19-13-5-3-4-11(8-13)17-20-16(10-27-17)28(24,25)21-14-7-6-12(18(22)23)9-15(14)26-2/h3-10,21H,2H3,(H,22,23)
InChIKeyCPSITFYSIYOQCM-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.87
Rot. Bonds6

About 4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid

4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid (PubChem CID 168726500) has the molecular formula C18H13N3O5S2 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
PubChem CID168726500
Molecular FormulaC18H13N3O5S2
Molecular Weight415.45 g/mol
Exact Mass415.03
IUPAC Name4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
SMILES[C-]#[N+]c1cccc(-c2nc(S(=O)(=O)Nc3ccc(C(=O)O)cc3OC)cs2)c1
InChIInChI=1S/C18H13N3O5S2/c1-19-13-5-3-4-11(8-13)17-20-16(10-27-17)28(24,25)21-14-7-6-12(18(22)23)9-15(14)26-2/h3-10,21H,2H3,(H,22,23)
InChIKeyCPSITFYSIYOQCM-UHFFFAOYSA-N
XLogP3.87
TPSA109.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476801
3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476584
3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475499
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476058
3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476813
3-methoxy-4-[[2-[2-(2-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476237
4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxy-N-methylsulfonylbenzamide
CID 167475461
3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475765
4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-N-hydroxy-3-methoxy-N-methylbenzamide
CID 167476420
2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476080
4-[[2-[2-(4-hydroxyphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476217
4-[(2-phenyl-1,3-thiazol-4-yl)sulfonylamino]benzoic acid
CID 167475368

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid (CID 168726500) is 4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid is [C-]#[N+]c1cccc(-c2nc(S(=O)(=O)Nc3ccc(C(=O)O)cc3OC)cs2)c1.
What is the InChIKey of 4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The InChIKey is CPSITFYSIYOQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S2/c1-19-13-5-3-4-11(8-13)17-20-16(10-27-17)28(24,25)21-14-7-6-12(18(22)23)9-15(14)26-2/h3-10,21H,2H3,(H,22,23).
What are the key properties of 4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid has a molecular weight of 415.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 168726500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).