N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C21H29N3O3S — CID 23941442

IUPACN-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C(CC)CC
InChIInChI=1S/C21H29N3O3S/c1-8-16(9-2)23-24-17(13-28-21(24)22-12-14(3)4)15-10-18(25-5)20(27-7)19(11-15)26-6/h10-11,13H,3,8-9,12H2,1-2,4-7H3/b22-21-
InChIKeyDHXRGBVVQYSZGF-DQRAZIAOSA-N
MW403.55 g/mol
LogP4.74
Rot. Bonds9

About N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23941442) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23941442
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C(CC)CC
InChIInChI=1S/C21H29N3O3S/c1-8-16(9-2)23-24-17(13-28-21(24)22-12-14(3)4)15-10-18(25-5)20(27-7)19(11-15)26-6/h10-11,13H,3,8-9,12H2,1-2,4-7H3/b22-21-
InChIKeyDHXRGBVVQYSZGF-DQRAZIAOSA-N
XLogP4.74
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.74
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

2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135755983
4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine
CID 23994084
2-methoxy-4-[[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135759290
3-(butan-2-ylideneamino)-4-(2,4-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23881615
3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxyphenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23967743
3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23905208
3-[1-(4-fluorophenyl)ethylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23990270
4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135840593
4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135713318
2-methoxy-5-[[4-(4-methylphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 23964685
3-[1-(furan-2-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23821389
2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135666205

Frequently Asked Questions

What is the IUPAC name of N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23941442) is N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is C=C(C)C/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C(CC)CC.
What is the InChIKey of N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is DHXRGBVVQYSZGF-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-8-16(9-2)23-24-17(13-28-21(24)22-12-14(3)4)15-10-18(25-5)20(27-7)19(11-15)26-6/h10-11,13H,3,8-9,12H2,1-2,4-7H3/b22-21-.
What are the key properties of N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 403.55 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23941442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).