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

C19H11Cl2FN4OS — CID 108752256

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nc2scc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C19H11Cl2FN4OS/c20-14-7-1-11(9-15(14)21)2-8-17(27)23-18-24-19-26(25-18)16(10-28-19)12-3-5-13(22)6-4-12/h1-10H,(H,23,25,27)/b8-2+
InChIKeyDTENOUGLSZEPLH-KRXBUXKQSA-N
MW433.30 g/mol
LogP5.56
Rot. Bonds4

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

(E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide (PubChem CID 108752256) has the molecular formula C19H11Cl2FN4OS and a molecular weight of 433.30 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
PubChem CID108752256
Molecular FormulaC19H11Cl2FN4OS
Molecular Weight433.30 g/mol
Exact Mass432.00
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nc2scc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C19H11Cl2FN4OS/c20-14-7-1-11(9-15(14)21)2-8-17(27)23-18-24-19-26(25-18)16(10-28-19)12-3-5-13(22)6-4-12/h1-10H,(H,23,25,27)/b8-2+
InChIKeyDTENOUGLSZEPLH-KRXBUXKQSA-N
XLogP5.56
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.30
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
CID 108752879
(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
(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
3-(3,4-dichlorophenyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4609730
(E)-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108764870
(E)-3-(3,4-dichlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide
CID 108751687
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-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108728321
(2E,4E)-N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]hexa-2,4-dienamide
CID 108729170
N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide
CID 108752985
(E)-N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 108729182

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide?
The IUPAC name of (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) is (E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nc2scc(-c3ccc(F)cc3)n2n1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide?
The InChIKey is DTENOUGLSZEPLH-KRXBUXKQSA-N. The full InChI is InChI=1S/C19H11Cl2FN4OS/c20-14-7-1-11(9-15(14)21)2-8-17(27)23-18-24-19-26(25-18)16(10-28-19)12-3-5-13(22)6-4-12/h1-10H,(H,23,25,27)/b8-2+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide has a molecular weight of 433.30 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide is sourced from PubChem (CID 108752256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).