1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide

C16H10N4O4S2 — CID 53277186

IUPAC1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide
SMILESO=C(Nc1nncs1)c1ccc2c(c1)S(=O)(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C16H10N4O4S2/c21-14(18-16-19-17-9-25-16)10-6-7-12-13(8-10)26(23,24)20(15(12)22)11-4-2-1-3-5-11/h1-9H,(H,18,19,21)
InChIKeyVADNYVXEDXTWBS-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.14
Rot. Bonds3

About 1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide

1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide (PubChem CID 53277186) has the molecular formula C16H10N4O4S2 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide
PubChem CID53277186
Molecular FormulaC16H10N4O4S2
Molecular Weight386.41 g/mol
Exact Mass386.01
IUPAC Name1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide
SMILESO=C(Nc1nncs1)c1ccc2c(c1)S(=O)(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C16H10N4O4S2/c21-14(18-16-19-17-9-25-16)10-6-7-12-13(8-10)26(23,24)20(15(12)22)11-4-2-1-3-5-11/h1-9H,(H,18,19,21)
InChIKeyVADNYVXEDXTWBS-UHFFFAOYSA-N
XLogP2.14
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide
CID 53277127
4-benzamido-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 17018933
3-phenoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 6470444
3,4-dimethyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 739253
2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 53277270
2-ethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 53276863
4-methyl-3-pyrrol-1-yl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370773
4-bromo-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 80973968
2-benzamido-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 2806491
4-[(2-phenylacetyl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 17119526
2-phenyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 51295625
3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370606

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide (CID 53277186) is 1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide is O=C(Nc1nncs1)c1ccc2c(c1)S(=O)(=O)N(c1ccccc1)C2=O.
What is the InChIKey of 1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide?
The InChIKey is VADNYVXEDXTWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4S2/c21-14(18-16-19-17-9-25-16)10-6-7-12-13(8-10)26(23,24)20(15(12)22)11-4-2-1-3-5-11/h1-9H,(H,18,19,21).
What are the key properties of 1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide?
1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 53277186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).