1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one

C16H18ClN3OS — CID 68942451

IUPAC1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1nc(N(C)c2ccc(Cl)cc2)sc1C(=O)C=CN(C)C
InChIInChI=1S/C16H18ClN3OS/c1-11-15(14(21)9-10-19(2)3)22-16(18-11)20(4)13-7-5-12(17)6-8-13/h5-10H,1-4H3
InChIKeyBEYLXQNRBGYZQY-UHFFFAOYSA-N
MW335.86 g/mol
LogP4.13
Rot. Bonds5

About 1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one

1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 68942451) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is 1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID68942451
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1nc(N(C)c2ccc(Cl)cc2)sc1C(=O)C=CN(C)C
InChIInChI=1S/C16H18ClN3OS/c1-11-15(14(21)9-10-19(2)3)22-16(18-11)20(4)13-7-5-12(17)6-8-13/h5-10H,1-4H3
InChIKeyBEYLXQNRBGYZQY-UHFFFAOYSA-N
XLogP4.13
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one (CID 68942451) is 1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one is Cc1nc(N(C)c2ccc(Cl)cc2)sc1C(=O)C=CN(C)C.
What is the InChIKey of 1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is BEYLXQNRBGYZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-11-15(14(21)9-10-19(2)3)22-16(18-11)20(4)13-7-5-12(17)6-8-13/h5-10H,1-4H3.
What are the key properties of 1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 335.86 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-N-methylanilino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 68942451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).