4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid

C26H21FN2O2S2 — CID 155717990

IUPAC4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid
SMILESCc1sncc1-c1ccc(-c2cccc(F)c2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C26H21FN2O2S2/c1-15-23(14-28-32-15)18-7-9-21(17-3-2-4-20(27)11-17)24(12-18)29-33-25-13-19(26(30)31)8-10-22(25)16-5-6-16/h2-4,7-14,16,29H,5-6H2,1H3,(H,30,31)
InChIKeyKPQUUURJKSYXNC-UHFFFAOYSA-N
MW476.60 g/mol
LogP7.62
Rot. Bonds7

About 4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid

4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid (PubChem CID 155717990) has the molecular formula C26H21FN2O2S2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid
PubChem CID155717990
Molecular FormulaC26H21FN2O2S2
Molecular Weight476.60 g/mol
Exact Mass476.10
IUPAC Name4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid
SMILESCc1sncc1-c1ccc(-c2cccc(F)c2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C26H21FN2O2S2/c1-15-23(14-28-32-15)18-7-9-21(17-3-2-4-20(27)11-17)24(12-18)29-33-25-13-19(26(30)31)8-10-22(25)16-5-6-16/h2-4,7-14,16,29H,5-6H2,1H3,(H,30,31)
InChIKeyKPQUUURJKSYXNC-UHFFFAOYSA-N
XLogP7.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid?
The IUPAC name of 4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid (CID 155717990) is 4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid is Cc1sncc1-c1ccc(-c2cccc(F)c2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid?
The InChIKey is KPQUUURJKSYXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O2S2/c1-15-23(14-28-32-15)18-7-9-21(17-3-2-4-20(27)11-17)24(12-18)29-33-25-13-19(26(30)31)8-10-22(25)16-5-6-16/h2-4,7-14,16,29H,5-6H2,1H3,(H,30,31).
What are the key properties of 4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid?
4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid has a molecular weight of 476.60 g/mol, XLogP of 7.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid is sourced from PubChem (CID 155717990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).