4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide

C17H19ClN2OS — CID 59865991

IUPAC4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide
SMILESCc1cc(Cl)ccc1C(=O)/N=c1\sc(C)c(C)n1CC1CC1
InChIInChI=1S/C17H19ClN2OS/c1-10-8-14(18)6-7-15(10)16(21)19-17-20(9-13-4-5-13)11(2)12(3)22-17/h6-8,13H,4-5,9H2,1-3H3/b19-17-
InChIKeyGLPXLICRCZGKIB-ZPHPHTNESA-N
MW334.87 g/mol
LogP4.28
Rot. Bonds3

About 4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide

4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide (PubChem CID 59865991) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide
PubChem CID59865991
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide
SMILESCc1cc(Cl)ccc1C(=O)/N=c1\sc(C)c(C)n1CC1CC1
InChIInChI=1S/C17H19ClN2OS/c1-10-8-14(18)6-7-15(10)16(21)19-17-20(9-13-4-5-13)11(2)12(3)22-17/h6-8,13H,4-5,9H2,1-3H3/b19-17-
InChIKeyGLPXLICRCZGKIB-ZPHPHTNESA-N
XLogP4.28
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide?
The IUPAC name of 4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide (CID 59865991) is 4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide?
The canonical SMILES for 4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide is Cc1cc(Cl)ccc1C(=O)/N=c1\sc(C)c(C)n1CC1CC1.
What is the InChIKey of 4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide?
The InChIKey is GLPXLICRCZGKIB-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-10-8-14(18)6-7-15(10)16(21)19-17-20(9-13-4-5-13)11(2)12(3)22-17/h6-8,13H,4-5,9H2,1-3H3/b19-17-.
What are the key properties of 4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide?
4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide has a molecular weight of 334.87 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide is sourced from PubChem (CID 59865991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).