(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile

C16H11N3O2S — CID 6523245

IUPAC(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile
SMILESCN1/C(=C(\C#N)c2ccc([N+](=O)[O-])cc2)Sc2ccccc21
InChIInChI=1S/C16H11N3O2S/c1-18-14-4-2-3-5-15(14)22-16(18)13(10-17)11-6-8-12(9-7-11)19(20)21/h2-9H,1H3/b16-13-
InChIKeyVXUDVSPBGNAUAW-SSZFMOIBSA-N
MW309.35 g/mol
LogP4.03
Rot. Bonds2

About (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile

(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile (PubChem CID 6523245) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile
PubChem CID6523245
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile
SMILESCN1/C(=C(\C#N)c2ccc([N+](=O)[O-])cc2)Sc2ccccc21
InChIInChI=1S/C16H11N3O2S/c1-18-14-4-2-3-5-15(14)22-16(18)13(10-17)11-6-8-12(9-7-11)19(20)21/h2-9H,1H3/b16-13-
InChIKeyVXUDVSPBGNAUAW-SSZFMOIBSA-N
XLogP4.03
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one
CID 101490364
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 141335021
(2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 9460637
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 3-phenylpropanoate
CID 7432695
5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one
CID 23658673
(3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one
CID 134124913
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-phenylsulfanylacetate
CID 7434475
(3Z)-1-methyl-3-[(4-nitrophenyl)-phenylmethylidene]indol-2-one
CID 102500179
4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806363
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806408
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate
CID 7531970
(2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile
CID 134982824

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile?
The IUPAC name of (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile (CID 6523245) is (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile.
What is the SMILES notation for (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile?
The canonical SMILES for (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile is CN1/C(=C(\C#N)c2ccc([N+](=O)[O-])cc2)Sc2ccccc21.
What is the InChIKey of (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile?
The InChIKey is VXUDVSPBGNAUAW-SSZFMOIBSA-N. The full InChI is InChI=1S/C16H11N3O2S/c1-18-14-4-2-3-5-15(14)22-16(18)13(10-17)11-6-8-12(9-7-11)19(20)21/h2-9H,1H3/b16-13-.
What are the key properties of (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile?
(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile has a molecular weight of 309.35 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile is sourced from PubChem (CID 6523245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).