N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide

C17H12N4O4S2 — CID 7295103

IUPACN-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc4ncsc4c3)o2)c1
InChIInChI=1S/C17H12N4O4S2/c1-27(23,24)12-4-2-3-11(7-12)16-20-21-17(25-16)19-15(22)10-5-6-13-14(8-10)26-9-18-13/h2-9H,1H3,(H,19,21,22)
InChIKeyFVDFYJWTDHVRCF-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.00
Rot. Bonds4

About N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide

N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 7295103) has the molecular formula C17H12N4O4S2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID7295103
Molecular FormulaC17H12N4O4S2
Molecular Weight400.44 g/mol
Exact Mass400.03
IUPAC NameN-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc4ncsc4c3)o2)c1
InChIInChI=1S/C17H12N4O4S2/c1-27(23,24)12-4-2-3-11(7-12)16-20-21-17(25-16)19-15(22)10-5-6-13-14(8-10)26-9-18-13/h2-9H,1H3,(H,19,21,22)
InChIKeyFVDFYJWTDHVRCF-UHFFFAOYSA-N
XLogP3.00
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide (CID 7295103) is N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide is CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc4ncsc4c3)o2)c1.
What is the InChIKey of N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is FVDFYJWTDHVRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4S2/c1-27(23,24)12-4-2-3-11(7-12)16-20-21-17(25-16)19-15(22)10-5-6-13-14(8-10)26-9-18-13/h2-9H,1H3,(H,19,21,22).
What are the key properties of N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide?
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 7295103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).