(3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one

C16H10N2O4S — CID 134124913

IUPAC(3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one
SMILESCN1/C(=C2\OC(=O)c3cc([N+](=O)[O-])ccc32)Sc2ccccc21
InChIInChI=1S/C16H10N2O4S/c1-17-12-4-2-3-5-13(12)23-15(17)14-10-7-6-9(18(20)21)8-11(10)16(19)22-14/h2-8H,1H3/b15-14+
InChIKeyHLJDVVKBFSGTAL-CCEZHUSRSA-N
MW326.33 g/mol
LogP3.63
Rot. Bonds1

About (3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one

(3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one (PubChem CID 134124913) has the molecular formula C16H10N2O4S and a molecular weight of 326.33 g/mol. Its IUPAC name is (3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one
PubChem CID134124913
Molecular FormulaC16H10N2O4S
Molecular Weight326.33 g/mol
Exact Mass326.04
IUPAC Name(3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one
SMILESCN1/C(=C2\OC(=O)c3cc([N+](=O)[O-])ccc32)Sc2ccccc21
InChIInChI=1S/C16H10N2O4S/c1-17-12-4-2-3-5-13(12)23-15(17)14-10-7-6-9(18(20)21)8-11(10)16(19)22-14/h2-8H,1H3/b15-14+
InChIKeyHLJDVVKBFSGTAL-CCEZHUSRSA-N
XLogP3.63
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.63
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

5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one
CID 23658673
3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one
CID 101490364
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 6523245
7-chloro-10-methyl-2-nitrophenothiazine
CID 12726103
(4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 34924427
(E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine
CID 6998740
3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(7-nitro-9H-fluoren-2-yl)imino]-1,3-thiazolidin-4-one
CID 3824391
9,9,10-trimethyl-2-nitroacridine
CID 53253608
(3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one
CID 169090867
5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione
CID 66557023
2-benzhydryl-5-nitroisoindole-1,3-dione
CID 67652048

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one?
The IUPAC name of (3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one (CID 134124913) is (3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one is CN1/C(=C2\OC(=O)c3cc([N+](=O)[O-])ccc32)Sc2ccccc21.
What is the InChIKey of (3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one?
The InChIKey is HLJDVVKBFSGTAL-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H10N2O4S/c1-17-12-4-2-3-5-13(12)23-15(17)14-10-7-6-9(18(20)21)8-11(10)16(19)22-14/h2-8H,1H3/b15-14+.
What are the key properties of (3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one?
(3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one has a molecular weight of 326.33 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one is sourced from PubChem (CID 134124913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).