(E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide

C20H15ClN4O2S — CID 108752868

IUPAC(E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)/C=C/c4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C20H15ClN4O2S/c1-27-16-8-6-14(7-9-16)17-12-28-20-23-19(24-25(17)20)22-18(26)10-5-13-3-2-4-15(21)11-13/h2-12H,1H3,(H,22,24,26)/b10-5+
InChIKeyDJIGQYVNYYPBDL-BJMVGYQFSA-N
MW410.89 g/mol
LogP4.77
Rot. Bonds5

About (E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide

(E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide (PubChem CID 108752868) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
PubChem CID108752868
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC Name(E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)/C=C/c4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C20H15ClN4O2S/c1-27-16-8-6-14(7-9-16)17-12-28-20-23-19(24-25(17)20)22-18(26)10-5-13-3-2-4-15(21)11-13/h2-12H,1H3,(H,22,24,26)/b10-5+
InChIKeyDJIGQYVNYYPBDL-BJMVGYQFSA-N
XLogP4.77
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
CID 108752879
(E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 108752388
(E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
CID 108752256
4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108752923
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide
CID 108751849
(E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 108752111
2-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108729063
(E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108751970
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728483
methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108742347
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108729059
7-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1H-indole-2-carboxamide
CID 108729131

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide (CID 108752868) is (E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide is COc1ccc(-c2csc3nc(NC(=O)/C=C/c4cccc(Cl)c4)nn23)cc1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide?
The InChIKey is DJIGQYVNYYPBDL-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c1-27-16-8-6-14(7-9-16)17-12-28-20-23-19(24-25(17)20)22-18(26)10-5-13-3-2-4-15(21)11-13/h2-12H,1H3,(H,22,24,26)/b10-5+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide?
(E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide has a molecular weight of 410.89 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide is sourced from PubChem (CID 108752868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).