3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid

C24H19ClN2O3S2 — CID 155279907

IUPAC3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1ccc(-c2ccc(Cl)s2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C24H19ClN2O3S2/c1-13-19(12-26-30-13)15-4-7-18(21-8-9-23(25)31-21)20(10-15)27-32-22-11-16(24(28)29)5-6-17(22)14-2-3-14/h4-12,14,27H,2-3H2,1H3,(H,28,29)
InChIKeyHKJQNODWUPZWFN-UHFFFAOYSA-N
MW483.01 g/mol
LogP7.73
Rot. Bonds7

About 3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid

3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 155279907) has the molecular formula C24H19ClN2O3S2 and a molecular weight of 483.01 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID155279907
Molecular FormulaC24H19ClN2O3S2
Molecular Weight483.01 g/mol
Exact Mass482.05
IUPAC Name3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1ccc(-c2ccc(Cl)s2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C24H19ClN2O3S2/c1-13-19(12-26-30-13)15-4-7-18(21-8-9-23(25)31-21)20(10-15)27-32-22-11-16(24(28)29)5-6-17(22)14-2-3-14/h4-12,14,27H,2-3H2,1H3,(H,28,29)
InChIKeyHKJQNODWUPZWFN-UHFFFAOYSA-N
XLogP7.73
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 57.73
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-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 155279907) is 3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is Cc1oncc1-c1ccc(-c2ccc(Cl)s2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is HKJQNODWUPZWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3S2/c1-13-19(12-26-30-13)15-4-7-18(21-8-9-23(25)31-21)20(10-15)27-32-22-11-16(24(28)29)5-6-17(22)14-2-3-14/h4-12,14,27H,2-3H2,1H3,(H,28,29).
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 483.01 g/mol, XLogP of 7.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155279907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).