N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C17H13N3O3S2 — CID 17462651

IUPACN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3ccc4c(c3)NC(=O)CO4)cc2s1
InChIInChI=1S/C17H13N3O3S2/c1-24-17-20-11-4-3-10(7-14(11)25-17)18-16(22)9-2-5-13-12(6-9)19-15(21)8-23-13/h2-7H,8H2,1H3,(H,18,22)(H,19,21)
InChIKeyIWYCISBRBIRSSQ-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.60
Rot. Bonds3

About N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 17462651) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID17462651
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3ccc4c(c3)NC(=O)CO4)cc2s1
InChIInChI=1S/C17H13N3O3S2/c1-24-17-20-11-4-3-10(7-14(11)25-17)18-16(22)9-2-5-13-12(6-9)19-15(21)8-23-13/h2-7H,8H2,1H3,(H,18,22)(H,19,21)
InChIKeyIWYCISBRBIRSSQ-UHFFFAOYSA-N
XLogP3.60
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
3-oxo-N-pyridin-4-yl-4H-1,4-benzoxazine-6-carboxamide
CID 53023811
N-(4-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763806
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 23965445
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
3-hydroxy-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 145472125
3-(dimethylamino)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 51153492
N-(6-methoxy-3-pyridinyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17455965
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide
CID 31896611
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 26116653
5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
CID 79692948

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 17462651) is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CSc1nc2ccc(NC(=O)c3ccc4c(c3)NC(=O)CO4)cc2s1.
What is the InChIKey of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is IWYCISBRBIRSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c1-24-17-20-11-4-3-10(7-14(11)25-17)18-16(22)9-2-5-13-12(6-9)19-15(21)8-23-13/h2-7H,8H2,1H3,(H,18,22)(H,19,21).
What are the key properties of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 17462651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).