N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide

C16H13N3O5S — CID 99647166

IUPACN-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C(=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C16H13N3O5S/c1-8(20)17-16-18-12-6-5-11(14(22)15(12)25-16)13(21)9-3-2-4-10(7-9)19(23)24/h2-4,7,11H,5-6H2,1H3,(H,17,18,20)/t11-/m1/s1
InChIKeyJDMNMMLFCIQQME-LLVKDONJSA-N
MW359.36 g/mol
LogP2.64
Rot. Bonds4

About N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide

N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide (PubChem CID 99647166) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
PubChem CID99647166
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC NameN-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C(=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C16H13N3O5S/c1-8(20)17-16-18-12-6-5-11(14(22)15(12)25-16)13(21)9-3-2-4-10(7-9)19(23)24/h2-4,7,11H,5-6H2,1H3,(H,17,18,20)/t11-/m1/s1
InChIKeyJDMNMMLFCIQQME-LLVKDONJSA-N
XLogP2.64
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647141
N-[7-oxo-6-(quinoline-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123335760
2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene
CID 159958847
N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide
CID 11716208
O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91519296
N-[5-(3-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525406
(E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1304217
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide;hydrochloride
CID 18567123
N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 3651293
1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea
CID 19676539
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide (CID 99647166) is N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(s1)C(=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)CC2.
What is the InChIKey of N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is JDMNMMLFCIQQME-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13N3O5S/c1-8(20)17-16-18-12-6-5-11(14(22)15(12)25-16)13(21)9-3-2-4-10(7-9)19(23)24/h2-4,7,11H,5-6H2,1H3,(H,17,18,20)/t11-/m1/s1.
What are the key properties of N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide?
N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 359.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 99647166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).