(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride

C14H16ClN3O2S — CID 45356300

IUPAC(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride
SMILESCC/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H15N3O2S.ClH/c1-3-15-14-17(10(2)8-20-14)16-7-11-4-5-12-13(6-11)19-9-18-12;/h4-8H,3,9H2,1-2H3;1H/b15-14-,16-7+;
InChIKeyCNMRTDILWFDJSK-XMDCHCPZSA-N
MW325.82 g/mol
LogP2.81
Rot. Bonds3

About (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride

(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride (PubChem CID 45356300) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride.

Molecular Properties

Compound Name(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride
PubChem CID45356300
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride
SMILESCC/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H15N3O2S.ClH/c1-3-15-14-17(10(2)8-20-14)16-7-11-4-5-12-13(6-11)19-9-18-12;/h4-8H,3,9H2,1-2H3;1H/b15-14-,16-7+;
InChIKeyCNMRTDILWFDJSK-XMDCHCPZSA-N
XLogP2.81
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine
CID 6904272
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dichlorophenyl)-N-ethyl-1,3-thiazol-2-imine
CID 3927891
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine
CID 2401844
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23824107
2-ethoxy-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135618841
4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 135849485
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-phenyl-N-propan-2-yl-1,3-thiazol-2-imine
CID 23850582
(E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine
CID 6894202
4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 2364898
N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 23934163
4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135739887
1-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylmethanimine
CID 714703

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride?
The IUPAC name of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride (CID 45356300) is (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride.
What is the SMILES notation for (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride?
The canonical SMILES for (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride is CC/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride?
The InChIKey is CNMRTDILWFDJSK-XMDCHCPZSA-N. The full InChI is InChI=1S/C14H15N3O2S.ClH/c1-3-15-14-17(10(2)8-20-14)16-7-11-4-5-12-13(6-11)19-9-18-12;/h4-8H,3,9H2,1-2H3;1H/b15-14-,16-7+;.
What are the key properties of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride?
(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride has a molecular weight of 325.82 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride is sourced from PubChem (CID 45356300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).