N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine

C24H33N3O3S — CID 23936418

IUPACN-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C1CC(C)CC(C)(C)C1
InChIInChI=1S/C24H33N3O3S/c1-8-9-25-23-27(26-18-10-16(2)13-24(3,4)14-18)19(15-31-23)17-11-20(28-5)22(30-7)21(12-17)29-6/h8,11-12,15-16H,1,9-10,13-14H2,2-7H3/b25-23-,26-18?
InChIKeyWQLILAACDDMJOM-KLAFABQSSA-N
MW443.61 g/mol
LogP5.38
Rot. Bonds7

About N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine

N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine (PubChem CID 23936418) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine
PubChem CID23936418
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC NameN-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C1CC(C)CC(C)(C)C1
InChIInChI=1S/C24H33N3O3S/c1-8-9-25-23-27(26-18-10-16(2)13-24(3,4)14-18)19(15-31-23)17-11-20(28-5)22(30-7)21(12-17)29-6/h8,11-12,15-16H,1,9-10,13-14H2,2-7H3/b25-23-,26-18?
InChIKeyWQLILAACDDMJOM-KLAFABQSSA-N
XLogP5.38
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-fluorophenyl)ethylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23990270
4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135832347
3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 135778600
3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23876238
(E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6906128
4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23852726
N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23941442
2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135839028
4-(1-benzofuran-2-yl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23906383
3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-N-methyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23796469
4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2436403
4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23795570

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine?
The IUPAC name of N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine (CID 23936418) is N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine.
What is the SMILES notation for N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine?
The canonical SMILES for N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C1CC(C)CC(C)(C)C1.
What is the InChIKey of N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine?
The InChIKey is WQLILAACDDMJOM-KLAFABQSSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-8-9-25-23-27(26-18-10-16(2)13-24(3,4)14-18)19(15-31-23)17-11-20(28-5)22(30-7)21(12-17)29-6/h8,11-12,15-16H,1,9-10,13-14H2,2-7H3/b25-23-,26-18?.
What are the key properties of N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine?
N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine has a molecular weight of 443.61 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23936418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).