5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide

C14H11BrN2OS3 — CID 79987558

IUPAC5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3cc(C)c(Br)s3)cc2s1
InChIInChI=1S/C14H11BrN2OS3/c1-7-5-11(20-12(7)15)13(18)16-8-3-4-9-10(6-8)21-14(17-9)19-2/h3-6H,1-2H3,(H,16,18)
InChIKeyYPOILWDXHSWVJW-UHFFFAOYSA-N
MW399.36 g/mol
LogP5.40
Rot. Bonds3

About 5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide

5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide (PubChem CID 79987558) has the molecular formula C14H11BrN2OS3 and a molecular weight of 399.36 g/mol. Its IUPAC name is 5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
PubChem CID79987558
Molecular FormulaC14H11BrN2OS3
Molecular Weight399.36 g/mol
Exact Mass397.92
IUPAC Name5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3cc(C)c(Br)s3)cc2s1
InChIInChI=1S/C14H11BrN2OS3/c1-7-5-11(20-12(7)15)13(18)16-8-3-4-9-10(6-8)21-14(17-9)19-2/h3-6H,1-2H3,(H,16,18)
InChIKeyYPOILWDXHSWVJW-UHFFFAOYSA-N
XLogP5.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.36
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyridine-2-carboxamide
CID 62954057
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide
CID 43952417
5-bromo-N-(3,4-difluorophenyl)-4-methylthiophene-2-carboxamide
CID 79934147
5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4040467
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
CID 2161628
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
CID 79692948
3,4-dimethyl-N-[2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]benzamide
CID 26850823
5,7-dimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2671499
1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 2381206

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide (CID 79987558) is 5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide is CSc1nc2ccc(NC(=O)c3cc(C)c(Br)s3)cc2s1.
What is the InChIKey of 5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide?
The InChIKey is YPOILWDXHSWVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS3/c1-7-5-11(20-12(7)15)13(18)16-8-3-4-9-10(6-8)21-14(17-9)19-2/h3-6H,1-2H3,(H,16,18).
What are the key properties of 5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide?
5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide has a molecular weight of 399.36 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide is sourced from PubChem (CID 79987558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).