2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone

C14H15ClN2OS — CID 113392189

IUPAC2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone
SMILESCc1ccc(CN(C)c2nc(C(=O)CCl)cs2)cc1
InChIInChI=1S/C14H15ClN2OS/c1-10-3-5-11(6-4-10)8-17(2)14-16-12(9-19-14)13(18)7-15/h3-6,9H,7-8H2,1-2H3
InChIKeyFDGAQDGCBTWWKR-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.51
Rot. Bonds5

About 2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone

2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone (PubChem CID 113392189) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone
PubChem CID113392189
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone
SMILESCc1ccc(CN(C)c2nc(C(=O)CCl)cs2)cc1
InChIInChI=1S/C14H15ClN2OS/c1-10-3-5-11(6-4-10)8-17(2)14-16-12(9-19-14)13(18)7-15/h3-6,9H,7-8H2,1-2H3
InChIKeyFDGAQDGCBTWWKR-UHFFFAOYSA-N
XLogP3.51
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone
CID 64544213
methyl 2-[(4-methoxyphenyl)methyl-methylamino]-1,3-thiazole-4-carboxylate
CID 115423869
1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone
CID 113392238
2-(4-chlorophenyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 18114414
2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568217
2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569290
2-chloro-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]ethanone
CID 113392188
2-chloro-1-[2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]-1,3-thiazol-4-yl]ethanone
CID 113392242
2-(2-aminoethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66374204
4-methyl-2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazole-5-carbaldehyde
CID 62765736
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 2450177
4-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine
CID 83156203

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone (CID 113392189) is 2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone is Cc1ccc(CN(C)c2nc(C(=O)CCl)cs2)cc1.
What is the InChIKey of 2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone?
The InChIKey is FDGAQDGCBTWWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-10-3-5-11(6-4-10)8-17(2)14-16-12(9-19-14)13(18)7-15/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone?
2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone has a molecular weight of 294.81 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 113392189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).