N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine

C22H23N3O3S — CID 155549566

IUPACN-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(N/N=C(C)/C=C/c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C22H23N3O3S/c1-15(5-6-16-7-12-20(27-3)21(13-16)28-4)24-25-22-23-19(14-29-22)17-8-10-18(26-2)11-9-17/h5-14H,1-4H3,(H,23,25)/b6-5+,24-15+
InChIKeyLHIYCQMVSSGFGN-QOZUZQNYSA-N
MW409.51 g/mol
LogP5.34
Rot. Bonds8

About N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine

N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 155549566) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
PubChem CID155549566
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(N/N=C(C)/C=C/c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C22H23N3O3S/c1-15(5-6-16-7-12-20(27-3)21(13-16)28-4)24-25-22-23-19(14-29-22)17-8-10-18(26-2)11-9-17/h5-14H,1-4H3,(H,23,25)/b6-5+,24-15+
InChIKeyLHIYCQMVSSGFGN-QOZUZQNYSA-N
XLogP5.34
TPSA64.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine (CID 155549566) is N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine is COc1ccc(-c2csc(N/N=C(C)/C=C/c3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is LHIYCQMVSSGFGN-QOZUZQNYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15(5-6-16-7-12-20(27-3)21(13-16)28-4)24-25-22-23-19(14-29-22)17-8-10-18(26-2)11-9-17/h5-14H,1-4H3,(H,23,25)/b6-5+,24-15+.
What are the key properties of N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine?
N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 409.51 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 155549566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).