N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide

C16H14ClN3O2S — CID 166420564

IUPACN-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)Nc2nc(-c3cccc(Cl)c3)cs2)C1
InChIInChI=1S/C16H14ClN3O2S/c1-2-14(21)20-7-11(8-20)15(22)19-16-18-13(9-23-16)10-4-3-5-12(17)6-10/h2-6,9,11H,1,7-8H2,(H,18,19,22)
InChIKeyHOEQRIYKMVKDHJ-UHFFFAOYSA-N
MW347.83 g/mol
LogP3.05
Rot. Bonds4

About N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide

N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 166420564) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID166420564
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC NameN-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)Nc2nc(-c3cccc(Cl)c3)cs2)C1
InChIInChI=1S/C16H14ClN3O2S/c1-2-14(21)20-7-11(8-20)15(22)19-16-18-13(9-23-16)10-4-3-5-12(17)6-10/h2-6,9,11H,1,7-8H2,(H,18,19,22)
InChIKeyHOEQRIYKMVKDHJ-UHFFFAOYSA-N
XLogP3.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-phenyl-1,3-thiazol-2-yl)-1-prop-2-enoylazetidine-3-carboxamide
CID 170709743
N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 40596964
N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 167986693
N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166420536
1-(4-chlorobenzoyl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 32622900
N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]cyclopropanecarboxamide
CID 42765483
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-1-butanoylpiperidine-3-carboxamide
CID 78904413
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
4-(3-chlorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 78875159
N-(4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 2163654
N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide
CID 177358826
[2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101999

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide (CID 166420564) is N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(C(=O)Nc2nc(-c3cccc(Cl)c3)cs2)C1.
What is the InChIKey of N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is HOEQRIYKMVKDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-2-14(21)20-7-11(8-20)15(22)19-16-18-13(9-23-16)10-4-3-5-12(17)6-10/h2-6,9,11H,1,7-8H2,(H,18,19,22).
What are the key properties of N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide?
N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 347.83 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 166420564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).