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

C13H10Br2ClNOS2 — CID 51355721

IUPACS-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate
SMILESCCSC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C13H10Br2ClNOS2/c1-2-19-13(18)10-9(11(14)15)17-12(20-10)7-3-5-8(16)6-4-7/h3-6,11H,2H2,1H3
InChIKeyRERARLBAXSBBHG-UHFFFAOYSA-N
MW455.62 g/mol
LogP6.15
Rot. Bonds4

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

S-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate (PubChem CID 51355721) has the molecular formula C13H10Br2ClNOS2 and a molecular weight of 455.62 g/mol. Its IUPAC name is S-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate.

Molecular Properties

Compound NameS-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate
PubChem CID51355721
Molecular FormulaC13H10Br2ClNOS2
Molecular Weight455.62 g/mol
Exact Mass452.83
IUPAC NameS-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate
SMILESCCSC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C13H10Br2ClNOS2/c1-2-19-13(18)10-9(11(14)15)17-12(20-10)7-3-5-8(16)6-4-7/h3-6,11H,2H2,1H3
InChIKeyRERARLBAXSBBHG-UHFFFAOYSA-N
XLogP6.15
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.15
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'}

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Related Compounds

1-(2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl)ethan-1-one
CID 2728459
2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 2768679
2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 2743521
1-[2-(3-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 3814431
(E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-propen-1-one
CID 1477652
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)sulfanyl]-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1-ethanone
CID 1477664
2-(4-chlorophenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 1483667
(E)-3-(4-chlorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-propen-1-one
CID 5920616
2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide
CID 51355445
2-(4-Chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide
CID 51355446

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate?
The IUPAC name of S-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate (CID 51355721) is S-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate.
What is the SMILES notation for S-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate?
The canonical SMILES for S-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate is CCSC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br.
What is the InChIKey of S-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate?
The InChIKey is RERARLBAXSBBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2ClNOS2/c1-2-19-13(18)10-9(11(14)15)17-12(20-10)7-3-5-8(16)6-4-7/h3-6,11H,2H2,1H3.
What are the key properties of S-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate?
S-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate has a molecular weight of 455.62 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carbothioate is sourced from PubChem (CID 51355721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).