2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide

C17H17N3O2S2 — CID 75797009

IUPAC2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide
SMILESCC1(C(=O)Nc2nc3c(s2)CCCC3)Sc2ccccc2NC1=O
InChIInChI=1S/C17H17N3O2S2/c1-17(14(21)18-11-7-3-5-9-13(11)24-17)15(22)20-16-19-10-6-2-4-8-12(10)23-16/h3,5,7,9H,2,4,6,8H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyNVLTXCPHZWONJG-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.46
Rot. Bonds2

About 2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide

2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide (PubChem CID 75797009) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide
PubChem CID75797009
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide
SMILESCC1(C(=O)Nc2nc3c(s2)CCCC3)Sc2ccccc2NC1=O
InChIInChI=1S/C17H17N3O2S2/c1-17(14(21)18-11-7-3-5-9-13(11)24-17)15(22)20-16-19-10-6-2-4-8-12(10)23-16/h3,5,7,9H,2,4,6,8H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyNVLTXCPHZWONJG-UHFFFAOYSA-N
XLogP3.46
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-2-carboxamide
CID 75767660
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 51043522
(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
CID 829753
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetamide
CID 98432232
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 5140427
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 2439718
2-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2931402
2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 6466381
4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide
CID 103384975
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
(2R)-2-(2-methoxyphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 42278896

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide?
The IUPAC name of 2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide (CID 75797009) is 2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide.
What is the SMILES notation for 2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide?
The canonical SMILES for 2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide is CC1(C(=O)Nc2nc3c(s2)CCCC3)Sc2ccccc2NC1=O.
What is the InChIKey of 2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide?
The InChIKey is NVLTXCPHZWONJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-17(14(21)18-11-7-3-5-9-13(11)24-17)15(22)20-16-19-10-6-2-4-8-12(10)23-16/h3,5,7,9H,2,4,6,8H2,1H3,(H,18,21)(H,19,20,22).
What are the key properties of 2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide?
2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide has a molecular weight of 359.48 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide is sourced from PubChem (CID 75797009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).