6-nitro-3-propanoyl-1,3-benzothiazol-2-one

C10H8N2O4S — CID 676684

IUPAC6-nitro-3-propanoyl-1,3-benzothiazol-2-one
SMILESCCC(=O)n1c(=O)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H8N2O4S/c1-2-9(13)11-7-4-3-6(12(15)16)5-8(7)17-10(11)14/h3-5H,2H2,1H3
InChIKeyCFVYLRNXNOMKLM-UHFFFAOYSA-N
MW252.25 g/mol
LogP2.02
Rot. Bonds2

About 6-nitro-3-propanoyl-1,3-benzothiazol-2-one

6-nitro-3-propanoyl-1,3-benzothiazol-2-one (PubChem CID 676684) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 6-nitro-3-propanoyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-nitro-3-propanoyl-1,3-benzothiazol-2-one
PubChem CID676684
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name6-nitro-3-propanoyl-1,3-benzothiazol-2-one
SMILESCCC(=O)n1c(=O)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H8N2O4S/c1-2-9(13)11-7-4-3-6(12(15)16)5-8(7)17-10(11)14/h3-5H,2H2,1H3
InChIKeyCFVYLRNXNOMKLM-UHFFFAOYSA-N
XLogP2.02
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540732
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 5203687
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7540750
2-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
CID 137320011
5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4192619
ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4677886
2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 41004794
4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612961
3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one
CID 54027425
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
6-nitro-3H-1,3-benzothiazol-2-one;propane
CID 144618967

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-propanoyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-nitro-3-propanoyl-1,3-benzothiazol-2-one (CID 676684) is 6-nitro-3-propanoyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-nitro-3-propanoyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-nitro-3-propanoyl-1,3-benzothiazol-2-one is CCC(=O)n1c(=O)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6-nitro-3-propanoyl-1,3-benzothiazol-2-one?
The InChIKey is CFVYLRNXNOMKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c1-2-9(13)11-7-4-3-6(12(15)16)5-8(7)17-10(11)14/h3-5H,2H2,1H3.
What are the key properties of 6-nitro-3-propanoyl-1,3-benzothiazol-2-one?
6-nitro-3-propanoyl-1,3-benzothiazol-2-one has a molecular weight of 252.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-propanoyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 676684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).