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

C12H10N4OS3 — CID 43952417

IUPAC4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3snnc3C)cc2s1
InChIInChI=1S/C12H10N4OS3/c1-6-10(20-16-15-6)11(17)13-7-3-4-8-9(5-7)19-12(14-8)18-2/h3-5H,1-2H3,(H,13,17)
InChIKeyVSGQCMAWEZJZRE-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.43
Rot. Bonds3

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

4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide (PubChem CID 43952417) has the molecular formula C12H10N4OS3 and a molecular weight of 322.44 g/mol. Its IUPAC name is 4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide
PubChem CID43952417
Molecular FormulaC12H10N4OS3
Molecular Weight322.44 g/mol
Exact Mass322.00
IUPAC Name4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3snnc3C)cc2s1
InChIInChI=1S/C12H10N4OS3/c1-6-10(20-16-15-6)11(17)13-7-3-4-8-9(5-7)19-12(14-8)18-2/h3-5H,1-2H3,(H,13,17)
InChIKeyVSGQCMAWEZJZRE-UHFFFAOYSA-N
XLogP3.43
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
N-(3-hydroxy-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 64792721
N-(3,4-dichlorophenyl)-4-methylthiadiazole-5-carboxamide
CID 7293435
5-bromo-4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
CID 79987558
N-(2,1,3-benzothiadiazol-5-yl)-4-methylthiadiazole-5-carboxamide
CID 20897506
1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 2381206
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-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyridine-2-carboxamide
CID 62954057
5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
CID 79692948
3-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 38039780

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide (CID 43952417) is 4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide is CSc1nc2ccc(NC(=O)c3snnc3C)cc2s1.
What is the InChIKey of 4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide?
The InChIKey is VSGQCMAWEZJZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS3/c1-6-10(20-16-15-6)11(17)13-7-3-4-8-9(5-7)19-12(14-8)18-2/h3-5H,1-2H3,(H,13,17).
What are the key properties of 4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide?
4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide has a molecular weight of 322.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide is sourced from PubChem (CID 43952417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).