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

C23H17FN2O2S3 — CID 155718029

IUPAC4-cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)ccc2-c2ccc(F)s2)c1
InChIInChI=1S/C23H17FN2O2S3/c24-22-8-7-20(29-22)17-6-3-14(19-9-10-25-30-19)11-18(17)26-31-21-12-15(23(27)28)4-5-16(21)13-1-2-13/h3-13,26H,1-2H2,(H,27,28)
InChIKeyDKQGMNWIMPJFNU-UHFFFAOYSA-N
MW468.60 g/mol
LogP7.37
Rot. Bonds7

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

4-cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid (PubChem CID 155718029) has the molecular formula C23H17FN2O2S3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid
PubChem CID155718029
Molecular FormulaC23H17FN2O2S3
Molecular Weight468.60 g/mol
Exact Mass468.04
IUPAC Name4-cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)ccc2-c2ccc(F)s2)c1
InChIInChI=1S/C23H17FN2O2S3/c24-22-8-7-20(29-22)17-6-3-14(19-9-10-25-30-19)11-18(17)26-31-21-12-15(23(27)28)4-5-16(21)13-1-2-13/h3-13,26H,1-2H2,(H,27,28)
InChIKeyDKQGMNWIMPJFNU-UHFFFAOYSA-N
XLogP7.37
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid?
The IUPAC name of 4-cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid (CID 155718029) is 4-cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid is O=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)ccc2-c2ccc(F)s2)c1.
What is the InChIKey of 4-cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid?
The InChIKey is DKQGMNWIMPJFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O2S3/c24-22-8-7-20(29-22)17-6-3-14(19-9-10-25-30-19)11-18(17)26-31-21-12-15(23(27)28)4-5-16(21)13-1-2-13/h3-13,26H,1-2H2,(H,27,28).
What are the key properties of 4-cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid?
4-cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid has a molecular weight of 468.60 g/mol, XLogP of 7.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid is sourced from PubChem (CID 155718029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).