6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid

C20H13FN2O4S2 — CID 175564375

IUPAC6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(N(c3cnc(-c4ccc(F)cc4)s3)S(=O)O)ccc2c1
InChIInChI=1S/C20H13FN2O4S2/c21-16-6-3-12(4-7-16)19-22-11-18(28-19)23(29(26)27)17-8-5-13-9-15(20(24)25)2-1-14(13)10-17/h1-11H,(H,24,25)(H,26,27)
InChIKeyMDAYTLWGYGZIQO-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.08
Rot. Bonds5

About 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid

6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid (PubChem CID 175564375) has the molecular formula C20H13FN2O4S2 and a molecular weight of 428.47 g/mol. Its IUPAC name is 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid
PubChem CID175564375
Molecular FormulaC20H13FN2O4S2
Molecular Weight428.47 g/mol
Exact Mass428.03
IUPAC Name6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(N(c3cnc(-c4ccc(F)cc4)s3)S(=O)O)ccc2c1
InChIInChI=1S/C20H13FN2O4S2/c21-16-6-3-12(4-7-16)19-22-11-18(28-19)23(29(26)27)17-8-5-13-9-15(20(24)25)2-1-14(13)10-17/h1-11H,(H,24,25)(H,26,27)
InChIKeyMDAYTLWGYGZIQO-UHFFFAOYSA-N
XLogP5.08
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic 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

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-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid
CID 175564461
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167476005
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
(4-fluorophenyl)-[4-[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methanone
CID 139004966
methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate
CID 167475863
6-(2,4-difluorophenyl)naphthalene-2-carboxylic acid
CID 172868740
6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid
CID 175448774
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid (CID 175564375) is 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(N(c3cnc(-c4ccc(F)cc4)s3)S(=O)O)ccc2c1.
What is the InChIKey of 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid?
The InChIKey is MDAYTLWGYGZIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O4S2/c21-16-6-3-12(4-7-16)19-22-11-18(28-19)23(29(26)27)17-8-5-13-9-15(20(24)25)2-1-14(13)10-17/h1-11H,(H,24,25)(H,26,27).
What are the key properties of 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid?
6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid has a molecular weight of 428.47 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 175564375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).