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

C23H18FN3O2S2 — CID 155280122

IUPAC4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C23H18FN3O2S2/c24-18-13-20(27-9-1-2-10-27)19(12-17(18)21-7-8-25-30-21)26-31-22-11-15(23(28)29)5-6-16(22)14-3-4-14/h1-2,5-14,26H,3-4H2,(H,28,29)
InChIKeyOWQKOEWXZGAGER-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.43
Rot. Bonds7

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

4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid (PubChem CID 155280122) has the molecular formula C23H18FN3O2S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid
PubChem CID155280122
Molecular FormulaC23H18FN3O2S2
Molecular Weight451.55 g/mol
Exact Mass451.08
IUPAC Name4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C23H18FN3O2S2/c24-18-13-20(27-9-1-2-10-27)19(12-17(18)21-7-8-25-30-21)26-31-22-11-15(23(28)29)5-6-16(22)14-3-4-14/h1-2,5-14,26H,3-4H2,(H,28,29)
InChIKeyOWQKOEWXZGAGER-UHFFFAOYSA-N
XLogP6.43
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.43
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-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid?
The IUPAC name of 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid (CID 155280122) is 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid is O=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)c(F)cc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid?
The InChIKey is OWQKOEWXZGAGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S2/c24-18-13-20(27-9-1-2-10-27)19(12-17(18)21-7-8-25-30-21)26-31-22-11-15(23(28)29)5-6-16(22)14-3-4-14/h1-2,5-14,26H,3-4H2,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid?
4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid has a molecular weight of 451.55 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid is sourced from PubChem (CID 155280122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).