4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile

C29H28N4O3S — CID 23824375

IUPAC4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile
SMILESCOc1cc(-c2cs/c(=N\c3cc(C)ccc3C)n2N=C(C)c2ccc(C#N)cc2)cc(OC)c1OC
InChIInChI=1S/C29H28N4O3S/c1-18-7-8-19(2)24(13-18)31-29-33(32-20(3)22-11-9-21(16-30)10-12-22)25(17-37-29)23-14-26(34-4)28(36-6)27(15-23)35-5/h7-15,17H,1-6H3/b31-29-,32-20?
InChIKeyATNFQVODKVOZBD-JUFGCRQXSA-N
MW512.64 g/mol
LogP6.24
Rot. Bonds7

About 4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile

4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile (PubChem CID 23824375) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile.

Molecular Properties

Compound Name4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile
PubChem CID23824375
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile
SMILESCOc1cc(-c2cs/c(=N\c3cc(C)ccc3C)n2N=C(C)c2ccc(C#N)cc2)cc(OC)c1OC
InChIInChI=1S/C29H28N4O3S/c1-18-7-8-19(2)24(13-18)31-29-33(32-20(3)22-11-9-21(16-30)10-12-22)25(17-37-29)23-14-26(34-4)28(36-6)27(15-23)35-5/h7-15,17H,1-6H3/b31-29-,32-20?
InChIKeyATNFQVODKVOZBD-JUFGCRQXSA-N
XLogP6.24
TPSA81.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile?
The IUPAC name of 4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile (CID 23824375) is 4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile.
What is the SMILES notation for 4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile?
The canonical SMILES for 4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile is COc1cc(-c2cs/c(=N\c3cc(C)ccc3C)n2N=C(C)c2ccc(C#N)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile?
The InChIKey is ATNFQVODKVOZBD-JUFGCRQXSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-18-7-8-19(2)24(13-18)31-29-33(32-20(3)22-11-9-21(16-30)10-12-22)25(17-37-29)23-14-26(34-4)28(36-6)27(15-23)35-5/h7-15,17H,1-6H3/b31-29-,32-20?.
What are the key properties of 4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile?
4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile has a molecular weight of 512.64 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile is sourced from PubChem (CID 23824375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).