(2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

C16H12ClN3O3S — CID 18204125

IUPAC(2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESN#Cc1ccc(OC(=O)Cc2csc(N3CCCC3=O)n2)c(Cl)c1
InChIInChI=1S/C16H12ClN3O3S/c17-12-6-10(8-18)3-4-13(12)23-15(22)7-11-9-24-16(19-11)20-5-1-2-14(20)21/h3-4,6,9H,1-2,5,7H2
InChIKeyQEANKBVWLZYNCD-UHFFFAOYSA-N
MW361.81 g/mol
LogP2.94
Rot. Bonds4

About (2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

(2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 18204125) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
PubChem CID18204125
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name(2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESN#Cc1ccc(OC(=O)Cc2csc(N3CCCC3=O)n2)c(Cl)c1
InChIInChI=1S/C16H12ClN3O3S/c17-12-6-10(8-18)3-4-13(12)23-15(22)7-11-9-24-16(19-11)20-5-1-2-14(20)21/h3-4,6,9H,1-2,5,7H2
InChIKeyQEANKBVWLZYNCD-UHFFFAOYSA-N
XLogP2.94
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (CID 18204125) is (2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is N#Cc1ccc(OC(=O)Cc2csc(N3CCCC3=O)n2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is QEANKBVWLZYNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c17-12-6-10(8-18)3-4-13(12)23-15(22)7-11-9-24-16(19-11)20-5-1-2-14(20)21/h3-4,6,9H,1-2,5,7H2.
What are the key properties of (2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
(2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 361.81 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 18204125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).