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

C12H8Br2ClNO2S — CID 24951029

IUPACmethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C12H8Br2ClNO2S/c1-18-12(17)9-8(10(13)14)16-11(19-9)6-2-4-7(15)5-3-6/h2-5,10H,1H3
InChIKeyUDKITSULXSMJOW-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.04
Rot. Bonds3

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

methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate (PubChem CID 24951029) has the molecular formula C12H8Br2ClNO2S and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
PubChem CID24951029
Molecular FormulaC12H8Br2ClNO2S
Molecular Weight425.53 g/mol
Exact Mass422.83
IUPAC Namemethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C12H8Br2ClNO2S/c1-18-12(17)9-8(10(13)14)16-11(19-9)6-2-4-7(15)5-3-6/h2-5,10H,1H3
InChIKeyUDKITSULXSMJOW-UHFFFAOYSA-N
XLogP5.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.04
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

methyl 2-(4-bromophenyl)-4-chloro-1,3-thiazole-5-carboxylate
CID 79079263
methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate
CID 79073332
2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide
CID 51355985
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18274132
methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate
CID 134636605
methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate
CID 139716660
methyl 4-chloro-2-(4-cyclopropyloxyphenyl)-1,3-thiazole-5-carboxylate
CID 114520266
methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
CID 114374866
methyl 4-chloro-2-(3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 79073840
methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 106696460
1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660383
methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate
CID 114358824

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate (CID 24951029) is methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br.
What is the InChIKey of methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is UDKITSULXSMJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClNO2S/c1-18-12(17)9-8(10(13)14)16-11(19-9)6-2-4-7(15)5-3-6/h2-5,10H,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 24951029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).