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

C24H24N2O3S2 — CID 167444842

IUPAC3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)ccc2OC2CCCC2)c1
InChIInChI=1S/C24H24N2O3S2/c27-24(28)17-7-9-19(15-5-6-15)23(14-17)31-26-20-13-16(22-11-12-25-30-22)8-10-21(20)29-18-3-1-2-4-18/h7-15,18,26H,1-6H2,(H,27,28)
InChIKeyDLTRPDLVTPGILM-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.83
Rot. Bonds8

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

3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167444842) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID167444842
Molecular FormulaC24H24N2O3S2
Molecular Weight452.60 g/mol
Exact Mass452.12
IUPAC Name3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)ccc2OC2CCCC2)c1
InChIInChI=1S/C24H24N2O3S2/c27-24(28)17-7-9-19(15-5-6-15)23(14-17)31-26-20-13-16(22-11-12-25-30-22)8-10-21(20)29-18-3-1-2-4-18/h7-15,18,26H,1-6H2,(H,27,28)
InChIKeyDLTRPDLVTPGILM-UHFFFAOYSA-N
XLogP6.83
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.83
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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Related Compounds

CID 167444859
CID 167444859
CID 167444904
CID 167444904
CID 167444931
CID 167444931
CID 167445038
CID 167445038
CID 167445054
CID 167445054
CID 169579408
CID 169579408
CID 172498741
CID 172498741
CID 167444892
CID 167444892
CID 167444920
CID 167444920
CID 167444927
CID 167444927
CID 167444955
CID 167444955
CID 167445009
CID 167445009

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 167444842) is 3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)ccc2OC2CCCC2)c1.
What is the InChIKey of 3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is DLTRPDLVTPGILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c27-24(28)17-7-9-19(15-5-6-15)23(14-17)31-26-20-13-16(22-11-12-25-30-22)8-10-21(20)29-18-3-1-2-4-18/h7-15,18,26H,1-6H2,(H,27,28).
What are the key properties of 3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 452.60 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).