6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one

C10H8N2O3S — CID 743423

IUPAC6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one
SMILESC=CCn1c(=O)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H8N2O3S/c1-2-5-11-8-4-3-7(12(14)15)6-9(8)16-10(11)13/h2-4,6H,1,5H2
InChIKeyOBYUVTRKWXLACE-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.16
Rot. Bonds3

About 6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one

6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one (PubChem CID 743423) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one
PubChem CID743423
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one
SMILESC=CCn1c(=O)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H8N2O3S/c1-2-5-11-8-4-3-7(12(14)15)6-9(8)16-10(11)13/h2-4,6H,1,5H2
InChIKeyOBYUVTRKWXLACE-UHFFFAOYSA-N
XLogP2.16
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2(3H)-Benzothiazolone, 6-nitro-
CID 641571
6-Amino-3-methyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 10442296
3-Allyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801692
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide
CID 2313050
N-hexyl-N-(2-hexylsulfanyl-4-nitrophenyl)acetamide
CID 137646323
N-(3-Allyl-2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)acetamide
CID 677119
2(3H)-benzothiazolone, 3-methyl-6-nitro-
CID 641570
2(3H)-Benzothiazolone, 3-ethyl-
CID 12280564
2-(2-Nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol
CID 2847207
(Z)-N-(6-nitro-3-(prop-2-yn-1-yl)benzo[d]thiazol-2(3H)-ylidene)pivalamide
CID 5103875
3-Methyl-6-nitro-3H-benzothiazol-2-ylideneamine
CID 610527
3-Hexyl-1,3-benzothiazol-2-one
CID 18823314

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one (CID 743423) is 6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one is C=CCn1c(=O)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one?
The InChIKey is OBYUVTRKWXLACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c1-2-5-11-8-4-3-7(12(14)15)6-9(8)16-10(11)13/h2-4,6H,1,5H2.
What are the key properties of 6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one?
6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one has a molecular weight of 236.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 743423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).