3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine

C17H14N4O2S — CID 4619168

IUPAC3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine
SMILESCn1c(=NN=CC=Cc2ccccc2[N+](=O)[O-])sc2ccccc21
InChIInChI=1S/C17H14N4O2S/c1-20-15-10-4-5-11-16(15)24-17(20)19-18-12-6-8-13-7-2-3-9-14(13)21(22)23/h2-12H,1H3
InChIKeyJUFWHDGNWISKDL-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.75
Rot. Bonds4

About 3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine

3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine (PubChem CID 4619168) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine
PubChem CID4619168
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine
SMILESCn1c(=NN=CC=Cc2ccccc2[N+](=O)[O-])sc2ccccc21
InChIInChI=1S/C17H14N4O2S/c1-20-15-10-4-5-11-16(15)24-17(20)19-18-12-6-8-13-7-2-3-9-14(13)21(22)23/h2-12H,1H3
InChIKeyJUFWHDGNWISKDL-UHFFFAOYSA-N
XLogP3.75
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'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

3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea
CID 23988346
(E)-3-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-imine
CID 6898197
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide
CID 6998819
2-methoxy-6-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 2370611
(Z)-3-methyl-N-[(Z)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine
CID 6904562
(E)-N-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-imine
CID 139070229
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate
CID 8973290
4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135601226
4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 7892459
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine?
The IUPAC name of 3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine (CID 4619168) is 3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine is Cn1c(=NN=CC=Cc2ccccc2[N+](=O)[O-])sc2ccccc21.
What is the InChIKey of 3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine?
The InChIKey is JUFWHDGNWISKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-20-15-10-4-5-11-16(15)24-17(20)19-18-12-6-8-13-7-2-3-9-14(13)21(22)23/h2-12H,1H3.
What are the key properties of 3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine?
3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine has a molecular weight of 338.39 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-imine is sourced from PubChem (CID 4619168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).