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

C23H21ClN2O3S2 — CID 167444955

IUPAC3-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)c(Cl)cc2OC2CCC2)c1
InChIInChI=1S/C23H21ClN2O3S2/c24-18-12-20(29-15-2-1-3-15)19(11-17(18)21-8-9-25-30-21)26-31-22-10-14(23(27)28)6-7-16(22)13-4-5-13/h6-13,15,26H,1-5H2,(H,27,28)
InChIKeyYLUINUABLDMNMG-UHFFFAOYSA-N
MW473.02 g/mol
LogP7.09
Rot. Bonds8

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

3-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167444955) has the molecular formula C23H21ClN2O3S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 3-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID167444955
Molecular FormulaC23H21ClN2O3S2
Molecular Weight473.02 g/mol
Exact Mass472.07
IUPAC Name3-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)c(Cl)cc2OC2CCC2)c1
InChIInChI=1S/C23H21ClN2O3S2/c24-18-12-20(29-15-2-1-3-15)19(11-17(18)21-8-9-25-30-21)26-31-22-10-14(23(27)28)6-7-16(22)13-4-5-13/h6-13,15,26H,1-5H2,(H,27,28)
InChIKeyYLUINUABLDMNMG-UHFFFAOYSA-N
XLogP7.09
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 57.09
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-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 167444955) is 3-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)c(Cl)cc2OC2CCC2)c1.
What is the InChIKey of 3-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is YLUINUABLDMNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S2/c24-18-12-20(29-15-2-1-3-15)19(11-17(18)21-8-9-25-30-21)26-31-22-10-14(23(27)28)6-7-16(22)13-4-5-13/h6-13,15,26H,1-5H2,(H,27,28).
What are the key properties of 3-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 473.02 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-cyclobutyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).