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

C12H8Br2ClNOS2 — CID 51355722

IUPACS-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate
SMILESCSC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C12H8Br2ClNOS2/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
InChIKeyMRGMYDDDNRMVBC-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.76
Rot. Bonds3

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

S-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate (PubChem CID 51355722) has the molecular formula C12H8Br2ClNOS2 and a molecular weight of 441.60 g/mol. Its IUPAC name is S-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate.

Molecular Properties

Compound NameS-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate
PubChem CID51355722
Molecular FormulaC12H8Br2ClNOS2
Molecular Weight441.60 g/mol
Exact Mass438.81
IUPAC NameS-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate
SMILESCSC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C12H8Br2ClNOS2/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
InChIKeyMRGMYDDDNRMVBC-UHFFFAOYSA-N
XLogP5.76
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate?
The IUPAC name of S-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate (CID 51355722) is S-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate.
What is the SMILES notation for S-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate?
The canonical SMILES for S-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate is CSC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br.
What is the InChIKey of S-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate?
The InChIKey is MRGMYDDDNRMVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClNOS2/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 S-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate?
S-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate has a molecular weight of 441.60 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate is sourced from PubChem (CID 51355722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).