O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide

C17H16BrClN2OS3 — CID 86758678

IUPACO-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide
SMILESBr.COC(=S)c1cc(-c2csc(Nc3cccc(Cl)c3C)n2)c(C)s1
InChIInChI=1S/C17H15ClN2OS3.BrH/c1-9-12(18)5-4-6-13(9)19-17-20-14(8-23-17)11-7-15(16(22)21-3)24-10(11)2;/h4-8H,1-3H3,(H,19,20);1H
InChIKeyYNQZGMMANJMGGS-UHFFFAOYSA-N
MW475.89 g/mol
LogP6.79
Rot. Bonds4

About O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide

O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide (PubChem CID 86758678) has the molecular formula C17H16BrClN2OS3 and a molecular weight of 475.89 g/mol. Its IUPAC name is O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide.

Molecular Properties

Compound NameO-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide
PubChem CID86758678
Molecular FormulaC17H16BrClN2OS3
Molecular Weight475.89 g/mol
Exact Mass473.93
IUPAC NameO-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide
SMILESBr.COC(=S)c1cc(-c2csc(Nc3cccc(Cl)c3C)n2)c(C)s1
InChIInChI=1S/C17H15ClN2OS3.BrH/c1-9-12(18)5-4-6-13(9)19-17-20-14(8-23-17)11-7-15(16(22)21-3)24-10(11)2;/h4-8H,1-3H3,(H,19,20);1H
InChIKeyYNQZGMMANJMGGS-UHFFFAOYSA-N
XLogP6.79
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.89
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide?
The IUPAC name of O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide (CID 86758678) is O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide.
What is the SMILES notation for O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide?
The canonical SMILES for O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide is Br.COC(=S)c1cc(-c2csc(Nc3cccc(Cl)c3C)n2)c(C)s1.
What is the InChIKey of O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide?
The InChIKey is YNQZGMMANJMGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS3.BrH/c1-9-12(18)5-4-6-13(9)19-17-20-14(8-23-17)11-7-15(16(22)21-3)24-10(11)2;/h4-8H,1-3H3,(H,19,20);1H.
What are the key properties of O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide?
O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide has a molecular weight of 475.89 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide is sourced from PubChem (CID 86758678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).