N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C19H17N3O3S — CID 40710316

IUPACN-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCn1/c(=N/C(=O)CCN2C(=O)COc3ccccc32)sc2ccccc21
InChIInChI=1S/C19H17N3O3S/c1-21-14-7-3-5-9-16(14)26-19(21)20-17(23)10-11-22-13-6-2-4-8-15(13)25-12-18(22)24/h2-9H,10-12H2,1H3/b20-19-
InChIKeyDSQOVQZPLVTICX-VXPUYCOJSA-N
MW367.43 g/mol
LogP2.48
Rot. Bonds3

About N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 40710316) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID40710316
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCn1/c(=N/C(=O)CCN2C(=O)COc3ccccc32)sc2ccccc21
InChIInChI=1S/C19H17N3O3S/c1-21-14-7-3-5-9-16(14)26-19(21)20-17(23)10-11-22-13-6-2-4-8-15(13)25-12-18(22)24/h2-9H,10-12H2,1H3/b20-19-
InChIKeyDSQOVQZPLVTICX-VXPUYCOJSA-N
XLogP2.48
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 3237163
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 86926548
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 47042157

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 40710316) is N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is Cn1/c(=N/C(=O)CCN2C(=O)COc3ccccc32)sc2ccccc21.
What is the InChIKey of N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is DSQOVQZPLVTICX-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-21-14-7-3-5-9-16(14)26-19(21)20-17(23)10-11-22-13-6-2-4-8-15(13)25-12-18(22)24/h2-9H,10-12H2,1H3/b20-19-.
What are the key properties of N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 367.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 40710316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).