2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide

C16H17ClN2O2S — CID 46741139

IUPAC2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
SMILESC=CCNC(=O)c1sc(COc2ccc(Cl)c(C)c2)nc1C
InChIInChI=1S/C16H17ClN2O2S/c1-4-7-18-16(20)15-11(3)19-14(22-15)9-21-12-5-6-13(17)10(2)8-12/h4-6,8H,1,7,9H2,2-3H3,(H,18,20)
InChIKeySQCUMEHAHZYTSL-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.91
Rot. Bonds6

About 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide

2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide (PubChem CID 46741139) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
PubChem CID46741139
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
SMILESC=CCNC(=O)c1sc(COc2ccc(Cl)c(C)c2)nc1C
InChIInChI=1S/C16H17ClN2O2S/c1-4-7-18-16(20)15-11(3)19-14(22-15)9-21-12-5-6-13(17)10(2)8-12/h4-6,8H,1,7,9H2,2-3H3,(H,18,20)
InChIKeySQCUMEHAHZYTSL-UHFFFAOYSA-N
XLogP3.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-3-methylphenoxy)methyl]-N-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide
CID 46741141
ethyl 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46741030
2-[(4-chloro-3-methylphenoxy)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46741158
2-[(3,4-dimethylphenoxy)methyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 50746403
N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46741155
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254
2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4874788
2-[(3,4-dimethylphenoxy)methyl]-4-methyl-N-(2-thiophen-2-ylethyl)-1,3-thiazole-5-carboxamide
CID 50746443
1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea
CID 17371289
2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 35271114
N-[2-(dimethylamino)ethyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 50753393
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide (CID 46741139) is 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide is C=CCNC(=O)c1sc(COc2ccc(Cl)c(C)c2)nc1C.
What is the InChIKey of 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide?
The InChIKey is SQCUMEHAHZYTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-4-7-18-16(20)15-11(3)19-14(22-15)9-21-12-5-6-13(17)10(2)8-12/h4-6,8H,1,7,9H2,2-3H3,(H,18,20).
What are the key properties of 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide?
2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide has a molecular weight of 336.84 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46741139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).