4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid

C17H13FN2O4S2 — CID 175564461

IUPAC4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid
SMILESCc1sc(-c2ccc(F)cc2)nc1N(c1ccc(C(=O)O)cc1)S(=O)O
InChIInChI=1S/C17H13FN2O4S2/c1-10-15(19-16(25-10)11-2-6-13(18)7-3-11)20(26(23)24)14-8-4-12(5-9-14)17(21)22/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyIAZHBHJXHXFELV-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.23
Rot. Bonds5

About 4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid

4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid (PubChem CID 175564461) has the molecular formula C17H13FN2O4S2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid
PubChem CID175564461
Molecular FormulaC17H13FN2O4S2
Molecular Weight392.43 g/mol
Exact Mass392.03
IUPAC Name4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid
SMILESCc1sc(-c2ccc(F)cc2)nc1N(c1ccc(C(=O)O)cc1)S(=O)O
InChIInChI=1S/C17H13FN2O4S2/c1-10-15(19-16(25-10)11-2-6-13(18)7-3-11)20(26(23)24)14-8-4-12(5-9-14)17(21)22/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyIAZHBHJXHXFELV-UHFFFAOYSA-N
XLogP4.23
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid
CID 175564375
2-(4-fluorophenyl)-5-(4-methyl-N-sulfinoanilino)-1,3-thiazole
CID 175564732
4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid
CID 175564373
4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid
CID 91377780
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483707
4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360581
2-(4-fluorophenyl)-4-(4-methyl-N-sulfinoanilino)thiophene
CID 91217146
5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67415776
3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylbenzoic acid
CID 108801089
5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 15623088
4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzoic acid
CID 11551078

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid (CID 175564461) is 4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid is Cc1sc(-c2ccc(F)cc2)nc1N(c1ccc(C(=O)O)cc1)S(=O)O.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid?
The InChIKey is IAZHBHJXHXFELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4S2/c1-10-15(19-16(25-10)11-2-6-13(18)7-3-11)20(26(23)24)14-8-4-12(5-9-14)17(21)22/h2-9H,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid?
4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid has a molecular weight of 392.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid is sourced from PubChem (CID 175564461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).