4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole

C13H14ClNS — CID 2095697

IUPAC4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
SMILESCC(C)c1ccc(-c2nc(CCl)cs2)cc1
InChIInChI=1S/C13H14ClNS/c1-9(2)10-3-5-11(6-4-10)13-15-12(7-14)8-16-13/h3-6,8-9H,7H2,1-2H3
InChIKeyXIAVGPVZWJKADE-UHFFFAOYSA-N
MW251.78 g/mol
LogP4.67
Rot. Bonds3

About 4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole

4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole (PubChem CID 2095697) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
PubChem CID2095697
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
SMILESCC(C)c1ccc(-c2nc(CCl)cs2)cc1
InChIInChI=1S/C13H14ClNS/c1-9(2)10-3-5-11(6-4-10)13-15-12(7-14)8-16-13/h3-6,8-9H,7H2,1-2H3
InChIKeyXIAVGPVZWJKADE-UHFFFAOYSA-N
XLogP4.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 82091885
1-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890237
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866808
2-[methyl-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]amino]acetic acid
CID 119905952
4-[(2-fluorophenoxy)methyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 141083807
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 7866892
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate
CID 7794310
cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
CID 7804997
N-methyl-1-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethanamine
CID 64543468
4-(4-bromophenyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 78907531
2-(3-chloro-5-fluorophenyl)-4-(chloromethyl)-1,3-thiazole
CID 114453845
2-[cyclopropyl-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 122100526

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole (CID 2095697) is 4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole is CC(C)c1ccc(-c2nc(CCl)cs2)cc1.
What is the InChIKey of 4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole?
The InChIKey is XIAVGPVZWJKADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS/c1-9(2)10-3-5-11(6-4-10)13-15-12(7-14)8-16-13/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole?
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole has a molecular weight of 251.78 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole is sourced from PubChem (CID 2095697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).