N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine

C29H31N3OS — CID 124529729

IUPACN-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine
SMILESCCCCCCCOc1ccccc1/C=N\Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C29H31N3OS/c1-2-3-4-5-14-21-33-26-20-13-12-19-25(26)22-30-32-29-31-27(23-15-8-6-9-16-23)28(34-29)24-17-10-7-11-18-24/h6-13,15-20,22H,2-5,14,21H2,1H3,(H,31,32)/b30-22-
InChIKeyFLSMDOVHZNDMBZ-SWKFRHMKSA-N
MW469.65 g/mol
LogP8.27
Rot. Bonds12

About N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine

N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine (PubChem CID 124529729) has the molecular formula C29H31N3OS and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine
PubChem CID124529729
Molecular FormulaC29H31N3OS
Molecular Weight469.65 g/mol
Exact Mass469.22
IUPAC NameN-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine
SMILESCCCCCCCOc1ccccc1/C=N\Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C29H31N3OS/c1-2-3-4-5-14-21-33-26-20-13-12-19-25(26)22-30-32-29-31-27(23-15-8-6-9-16-23)28(34-29)24-17-10-7-11-18-24/h6-13,15-20,22H,2-5,14,21H2,1H3,(H,31,32)/b30-22-
InChIKeyFLSMDOVHZNDMBZ-SWKFRHMKSA-N
XLogP8.27
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)-5-phenyl-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 94848957
N-[(Z)-(4-heptoxyphenyl)methylideneamino]-4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-amine
CID 98068073
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 112538684
4-methyl-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170462
4-methyl-N-[(Z)-(2-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42421877
N-[(E)-(2-methoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 96886431
[2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 124529730
2-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625942
5-methyl-N-[(E)-(4-pentoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110338681
methyl 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110529867
N-[(Z)-(2-butoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 42459776
N-[(E)-(2-pentoxyphenyl)methylideneamino]methanamine
CID 110338518

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine (CID 124529729) is N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine is CCCCCCCOc1ccccc1/C=N\Nc1nc(-c2ccccc2)c(-c2ccccc2)s1.
What is the InChIKey of N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine?
The InChIKey is FLSMDOVHZNDMBZ-SWKFRHMKSA-N. The full InChI is InChI=1S/C29H31N3OS/c1-2-3-4-5-14-21-33-26-20-13-12-19-25(26)22-30-32-29-31-27(23-15-8-6-9-16-23)28(34-29)24-17-10-7-11-18-24/h6-13,15-20,22H,2-5,14,21H2,1H3,(H,31,32)/b30-22-.
What are the key properties of N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine?
N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine has a molecular weight of 469.65 g/mol, XLogP of 8.27, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 124529729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).