2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide

C19H16N4OS3 — CID 1287281

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide
SMILESCc1ccc(C2=NN=C(NC(=O)CSc3nc4ccccc4s3)SC2)cc1
InChIInChI=1S/C19H16N4OS3/c1-12-6-8-13(9-7-12)15-10-25-18(23-22-15)21-17(24)11-26-19-20-14-4-2-3-5-16(14)27-19/h2-9H,10-11H2,1H3,(H,21,23,24)
InChIKeyLVKQSXCXVNPUEA-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.32
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide (PubChem CID 1287281) has the molecular formula C19H16N4OS3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide
PubChem CID1287281
Molecular FormulaC19H16N4OS3
Molecular Weight412.57 g/mol
Exact Mass412.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide
SMILESCc1ccc(C2=NN=C(NC(=O)CSc3nc4ccccc4s3)SC2)cc1
InChIInChI=1S/C19H16N4OS3/c1-12-6-8-13(9-7-12)15-10-25-18(23-22-15)21-17(24)11-26-19-20-14-4-2-3-5-16(14)27-19/h2-9H,10-11H2,1H3,(H,21,23,24)
InChIKeyLVKQSXCXVNPUEA-UHFFFAOYSA-N
XLogP4.32
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 4045804
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 46526058
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 974241
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 9458877
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dichlorophenyl)acetamide
CID 1371097
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 9438736
N-(4-amino-1,2,5-oxadiazol-3-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 627918

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide (CID 1287281) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide is Cc1ccc(C2=NN=C(NC(=O)CSc3nc4ccccc4s3)SC2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide?
The InChIKey is LVKQSXCXVNPUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS3/c1-12-6-8-13(9-7-12)15-10-25-18(23-22-15)21-17(24)11-26-19-20-14-4-2-3-5-16(14)27-19/h2-9H,10-11H2,1H3,(H,21,23,24).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide has a molecular weight of 412.57 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide is sourced from PubChem (CID 1287281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).