N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C17H13N3O2S2 — CID 38135193

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NCc3nc4ccccc4s3)cc2N1
InChIInChI=1S/C17H13N3O2S2/c21-15-9-23-13-6-5-10(7-12(13)19-15)17(22)18-8-16-20-11-3-1-2-4-14(11)24-16/h1-7H,8-9H2,(H,18,22)(H,19,21)
InChIKeyMEJUULWIKNDJPH-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.27
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 38135193) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID38135193
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NCc3nc4ccccc4s3)cc2N1
InChIInChI=1S/C17H13N3O2S2/c21-15-9-23-13-6-5-10(7-12(13)19-15)17(22)18-8-16-20-11-3-1-2-4-14(11)24-16/h1-7H,8-9H2,(H,18,22)(H,19,21)
InChIKeyMEJUULWIKNDJPH-UHFFFAOYSA-N
XLogP3.27
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 47007811
3-oxo-N-(1H-pyrazol-5-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 47285751
3-oxo-N-(1H-pyrazol-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 60736157
N-(1,3-benzothiazol-2-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 38283803
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 17394149
N-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropanecarbonylamino)benzamide
CID 38135778
N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 27690303
N-[2-(2-chlorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5142730
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 115643288
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 35996022

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 38135193) is N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is O=C1CSc2ccc(C(=O)NCc3nc4ccccc4s3)cc2N1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is MEJUULWIKNDJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c21-15-9-23-13-6-5-10(7-12(13)19-15)17(22)18-8-16-20-11-3-1-2-4-14(11)24-16/h1-7H,8-9H2,(H,18,22)(H,19,21).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 38135193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).