propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate

C14H12Br2ClNO2S — CID 51355720

IUPACpropan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
SMILESCC(C)OC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C14H12Br2ClNO2S/c1-7(2)20-14(19)11-10(12(15)16)18-13(21-11)8-3-5-9(17)6-4-8/h3-7,12H,1-2H3
InChIKeySYEALZLPKRHQCF-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.82
Rot. Bonds4

About propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate

propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate (PubChem CID 51355720) has the molecular formula C14H12Br2ClNO2S and a molecular weight of 453.58 g/mol. Its IUPAC name is propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
PubChem CID51355720
Molecular FormulaC14H12Br2ClNO2S
Molecular Weight453.58 g/mol
Exact Mass450.86
IUPAC Namepropan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
SMILESCC(C)OC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C14H12Br2ClNO2S/c1-7(2)20-14(19)11-10(12(15)16)18-13(21-11)8-3-5-9(17)6-4-8/h3-7,12H,1-2H3
InChIKeySYEALZLPKRHQCF-UHFFFAOYSA-N
XLogP5.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.82
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

Ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 2743970
2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 2768679
2-Bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-1-ethanone
CID 2794647
Methyl 4-(dibromomethyl)-2-(4-chlorophenyl)thiazole-5-carboxylate
CID 24951029
2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide
CID 51355445
Ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
CID 51355719
S-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate
CID 51355721
S-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate
CID 51355722
1-[2-(4-Chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone
CID 51355981
Methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 51356268
4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl ester
CID 2737210
2-(2-Chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 1486890

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate (CID 51355720) is propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate is CC(C)OC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br.
What is the InChIKey of propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is SYEALZLPKRHQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2ClNO2S/c1-7(2)20-14(19)11-10(12(15)16)18-13(21-11)8-3-5-9(17)6-4-8/h3-7,12H,1-2H3.
What are the key properties of propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51355720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).