(E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine

C19H21N3O2S — CID 6536246

IUPAC(E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine
SMILESCC/C(=N/N=c1/sc2ccccc2n1C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H21N3O2S/c1-5-14(13-10-11-16(23-3)17(12-13)24-4)20-21-19-22(2)15-8-6-7-9-18(15)25-19/h6-12H,5H2,1-4H3/b20-14-,21-19+
InChIKeyLCOGJCRHEYQJQI-ZSTRDAJGSA-N
MW355.46 g/mol
LogP3.97
Rot. Bonds5

About (E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine

(E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine (PubChem CID 6536246) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name(E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine
PubChem CID6536246
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine
SMILESCC/C(=N/N=c1/sc2ccccc2n1C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H21N3O2S/c1-5-14(13-10-11-16(23-3)17(12-13)24-4)20-21-19-22(2)15-8-6-7-9-18(15)25-19/h6-12H,5H2,1-4H3/b20-14-,21-19+
InChIKeyLCOGJCRHEYQJQI-ZSTRDAJGSA-N
XLogP3.97
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol
CID 87673241
methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate
CID 55771449
3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine
CID 624557
2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol
CID 50990681
4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol
CID 135842085
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 1345587
(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6898370
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 3342037
2-methoxy-6-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135852448
(E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 97416572
2-methoxy-6-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 2370611
[1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 915555

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The IUPAC name of (E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine (CID 6536246) is (E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for (E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The canonical SMILES for (E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine is CC/C(=N/N=c1/sc2ccccc2n1C)c1ccc(OC)c(OC)c1.
What is the InChIKey of (E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The InChIKey is LCOGJCRHEYQJQI-ZSTRDAJGSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-5-14(13-10-11-16(23-3)17(12-13)24-4)20-21-19-22(2)15-8-6-7-9-18(15)25-19/h6-12H,5H2,1-4H3/b20-14-,21-19+.
What are the key properties of (E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
(E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine has a molecular weight of 355.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 6536246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).