(1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine

C19H21N3O2S — CID 45147049

IUPAC(1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine
SMILESCCOc1ccc2c(c1)S/C(=C\N/N=C/c1ccc(OC)cc1)N2C
InChIInChI=1S/C19H21N3O2S/c1-4-24-16-9-10-17-18(11-16)25-19(22(17)2)13-21-20-12-14-5-7-15(23-3)8-6-14/h5-13,21H,4H2,1-3H3/b19-13-,20-12+
InChIKeyNEEFXAFSMVYMJR-DLJMFTJHSA-N
MW355.46 g/mol
LogP4.06
Rot. Bonds6

About (1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine

(1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine (PubChem CID 45147049) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine.

Molecular Properties

Compound Name(1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine
PubChem CID45147049
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine
SMILESCCOc1ccc2c(c1)S/C(=C\N/N=C/c1ccc(OC)cc1)N2C
InChIInChI=1S/C19H21N3O2S/c1-4-24-16-9-10-17-18(11-16)25-19(22(17)2)13-21-20-12-14-5-7-15(23-3)8-6-14/h5-13,21H,4H2,1-3H3/b19-13-,20-12+
InChIKeyNEEFXAFSMVYMJR-DLJMFTJHSA-N
XLogP4.06
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
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

(2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole
CID 134100980
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-methylpropan-2-amine
CID 45093850
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate
CID 134100967
N-[(4-ethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
CID 1280148
N-[(4-ethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 3820955
N'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274
1-(4-methoxyphenyl)-N-methylmethanimine;propane
CID 142550008
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110509009
methane;methyl N-[(E)-(4-ethoxyphenyl)methylideneamino]carbamate
CID 18532072
N-[(E)-(4-ethoxyphenyl)methylideneamino]-6-methoxy-1H-indole-2-carboxamide
CID 6885107
1-(3-ethoxyphenyl)-N-(4-methoxyphenyl)methanimine
CID 126205496
N-ethyl-1-(4-methoxyphenyl)methanimine
CID 12927006

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine?
The IUPAC name of (1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine (CID 45147049) is (1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine.
What is the SMILES notation for (1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine?
The canonical SMILES for (1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine is CCOc1ccc2c(c1)S/C(=C\N/N=C/c1ccc(OC)cc1)N2C.
What is the InChIKey of (1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine?
The InChIKey is NEEFXAFSMVYMJR-DLJMFTJHSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-4-24-16-9-10-17-18(11-16)25-19(22(17)2)13-21-20-12-14-5-7-15(23-3)8-6-14/h5-13,21H,4H2,1-3H3/b19-13-,20-12+.
What are the key properties of (1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine?
(1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine has a molecular weight of 355.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine is sourced from PubChem (CID 45147049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).