3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine

C16H15N3S — CID 624557

IUPAC3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine
SMILESCC(=NN=c1sc2ccccc2n1C)c1ccccc1
InChIInChI=1S/C16H15N3S/c1-12(13-8-4-3-5-9-13)17-18-16-19(2)14-10-6-7-11-15(14)20-16/h3-11H,1-2H3
InChIKeyAIWFKBWBZIPMHA-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.56
Rot. Bonds2

About 3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine

3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine (PubChem CID 624557) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine
PubChem CID624557
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine
SMILESCC(=NN=c1sc2ccccc2n1C)c1ccccc1
InChIInChI=1S/C16H15N3S/c1-12(13-8-4-3-5-9-13)17-18-16-19(2)14-10-6-7-11-15(14)20-16/h3-11H,1-2H3
InChIKeyAIWFKBWBZIPMHA-UHFFFAOYSA-N
XLogP3.56
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol
CID 135842085
(E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 97416572
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 3342037
2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid
CID 4317148
(E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6536246
2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid
CID 6903912
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine
CID 72600489
[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 5407964
[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 798473
5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine
CID 620065
(E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6859588

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine?
The IUPAC name of 3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine (CID 624557) is 3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine is CC(=NN=c1sc2ccccc2n1C)c1ccccc1.
What is the InChIKey of 3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine?
The InChIKey is AIWFKBWBZIPMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-12(13-8-4-3-5-9-13)17-18-16-19(2)14-10-6-7-11-15(14)20-16/h3-11H,1-2H3.
What are the key properties of 3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine?
3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine has a molecular weight of 281.38 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 624557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).