3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid

C24H23FN2O3S2 — CID 167444904

IUPAC3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)c(F)cc2OC2CCCC2)c1
InChIInChI=1S/C24H23FN2O3S2/c25-19-13-21(30-16-3-1-2-4-16)20(12-18(19)22-9-10-26-31-22)27-32-23-11-15(24(28)29)7-8-17(23)14-5-6-14/h7-14,16,27H,1-6H2,(H,28,29)
InChIKeyVJONGABOWIVWLE-UHFFFAOYSA-N
MW470.59 g/mol
LogP6.97
Rot. Bonds8

About 3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid

3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167444904) has the molecular formula C24H23FN2O3S2 and a molecular weight of 470.59 g/mol. Its IUPAC name is 3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID167444904
Molecular FormulaC24H23FN2O3S2
Molecular Weight470.59 g/mol
Exact Mass470.11
IUPAC Name3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)c(F)cc2OC2CCCC2)c1
InChIInChI=1S/C24H23FN2O3S2/c25-19-13-21(30-16-3-1-2-4-16)20(12-18(19)22-9-10-26-31-22)27-32-23-11-15(24(28)29)7-8-17(23)14-5-6-14/h7-14,16,27H,1-6H2,(H,28,29)
InChIKeyVJONGABOWIVWLE-UHFFFAOYSA-N
XLogP6.97
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 56.97
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 3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 167444904) is 3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)c(F)cc2OC2CCCC2)c1.
What is the InChIKey of 3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is VJONGABOWIVWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S2/c25-19-13-21(30-16-3-1-2-4-16)20(12-18(19)22-9-10-26-31-22)27-32-23-11-15(24(28)29)7-8-17(23)14-5-6-14/h7-14,16,27H,1-6H2,(H,28,29).
What are the key properties of 3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 470.59 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).