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

C23H19ClF2N2O3S2 — CID 167444931

IUPAC3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)c(Cl)cc2OC2CC(F)(F)C2)c1
InChIInChI=1S/C23H19ClF2N2O3S2/c24-17-9-19(31-14-10-23(25,26)11-14)18(8-16(17)20-5-6-27-32-20)28-33-21-7-13(22(29)30)3-4-15(21)12-1-2-12/h3-9,12,14,28H,1-2,10-11H2,(H,29,30)
InChIKeyJDGFDODLEXIIPP-UHFFFAOYSA-N
MW509.00 g/mol
LogP7.33
Rot. Bonds8

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

3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167444931) has the molecular formula C23H19ClF2N2O3S2 and a molecular weight of 509.00 g/mol. Its IUPAC name is 3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID167444931
Molecular FormulaC23H19ClF2N2O3S2
Molecular Weight509.00 g/mol
Exact Mass508.05
IUPAC Name3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)c(Cl)cc2OC2CC(F)(F)C2)c1
InChIInChI=1S/C23H19ClF2N2O3S2/c24-17-9-19(31-14-10-23(25,26)11-14)18(8-16(17)20-5-6-27-32-20)28-33-21-7-13(22(29)30)3-4-15(21)12-1-2-12/h3-9,12,14,28H,1-2,10-11H2,(H,29,30)
InChIKeyJDGFDODLEXIIPP-UHFFFAOYSA-N
XLogP7.33
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 57.33
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-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 167444931) is 3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)c(Cl)cc2OC2CC(F)(F)C2)c1.
What is the InChIKey of 3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is JDGFDODLEXIIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O3S2/c24-17-9-19(31-14-10-23(25,26)11-14)18(8-16(17)20-5-6-27-32-20)28-33-21-7-13(22(29)30)3-4-15(21)12-1-2-12/h3-9,12,14,28H,1-2,10-11H2,(H,29,30).
What are the key properties of 3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 509.00 g/mol, XLogP of 7.33, 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-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).