N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C17H13N3O3S — CID 47007811

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCc3nc4ccccc4s3)ccc2N1
InChIInChI=1S/C17H13N3O3S/c21-15-9-23-13-7-10(5-6-11(13)19-15)17(22)18-8-16-20-12-3-1-2-4-14(12)24-16/h1-7H,8-9H2,(H,18,22)(H,19,21)
InChIKeyZGFDBZALOADWSY-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.56
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 47007811) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID47007811
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCc3nc4ccccc4s3)ccc2N1
InChIInChI=1S/C17H13N3O3S/c21-15-9-23-13-7-10(5-6-11(13)19-15)17(22)18-8-16-20-12-3-1-2-4-14(12)24-16/h1-7H,8-9H2,(H,18,22)(H,19,21)
InChIKeyZGFDBZALOADWSY-UHFFFAOYSA-N
XLogP2.56
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.56
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-benzothiazine-6-carboxamide
CID 38135193
N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31101372
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 30248954
3-oxo-N-[(1-phenyltetrazol-5-yl)methyl]-4H-1,4-benzoxazine-7-carboxamide
CID 119072038
7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 30496869
N-(1,3-benzothiazol-2-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 38283803
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110746360
3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide
CID 51078811
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55744827
N-(2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115612739
N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115643325
N-(1,3-benzothiazol-2-ylmethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 18121363

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 47007811) is N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)NCc3nc4ccccc4s3)ccc2N1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is ZGFDBZALOADWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-15-9-23-13-7-10(5-6-11(13)19-15)17(22)18-8-16-20-12-3-1-2-4-14(12)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-benzoxazine-7-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 339.38 g/mol, XLogP of 2.56, 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-benzoxazine-7-carboxamide is sourced from PubChem (CID 47007811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).