(E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine

C18H15N3O2S — CID 6998740

IUPAC(E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine
SMILESCN1C(=C/C=C/C=N/c2cccc([N+](=O)[O-])c2)Sc2ccccc21
InChIInChI=1S/C18H15N3O2S/c1-20-16-9-2-3-10-17(16)24-18(20)11-4-5-12-19-14-7-6-8-15(13-14)21(22)23/h2-13H,1H3/b5-4+,18-11?,19-12+
InChIKeyLACZKAPLPICVAR-WKBSRQNUSA-N
MW337.40 g/mol
LogP4.94
Rot. Bonds4

About (E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine

(E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine (PubChem CID 6998740) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is (E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine.

Molecular Properties

Compound Name(E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine
PubChem CID6998740
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name(E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine
SMILESCN1C(=C/C=C/C=N/c2cccc([N+](=O)[O-])c2)Sc2ccccc21
InChIInChI=1S/C18H15N3O2S/c1-20-16-9-2-3-10-17(16)24-18(20)11-4-5-12-19-14-7-6-8-15(13-14)21(22)23/h2-13H,1H3/b5-4+,18-11?,19-12+
InChIKeyLACZKAPLPICVAR-WKBSRQNUSA-N
XLogP4.94
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(Z)-3-(3-nitrophenyl)iminoprop-1-en-1-amine
CID 154687570
N-(3-nitrophenyl)-1-pyrrolidin-1-ylmethanimine
CID 523921
zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)
CID 139056549
bis(3-nitrophenyl)diazene
CID 10858607
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
3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one
CID 101490364
4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal
CID 123647672
(3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate
CID 23913437
N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
CID 50854313
(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 6523245
1-(3-methyl-1-benzofuran-2-yl)-N-(3-nitrophenyl)methanimine
CID 682925

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine?
The IUPAC name of (E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine (CID 6998740) is (E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine.
What is the SMILES notation for (E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine?
The canonical SMILES for (E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine is CN1C(=C/C=C/C=N/c2cccc([N+](=O)[O-])c2)Sc2ccccc21.
What is the InChIKey of (E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine?
The InChIKey is LACZKAPLPICVAR-WKBSRQNUSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-20-16-9-2-3-10-17(16)24-18(20)11-4-5-12-19-14-7-6-8-15(13-14)21(22)23/h2-13H,1H3/b5-4+,18-11?,19-12+.
What are the key properties of (E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine?
(E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine has a molecular weight of 337.40 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine is sourced from PubChem (CID 6998740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).