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

C19H11Cl3N4OS — CID 108752388

IUPAC(E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nc2scc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C19H11Cl3N4OS/c20-13-5-3-12(4-6-13)16-10-28-19-24-18(25-26(16)19)23-17(27)8-2-11-1-7-14(21)15(22)9-11/h1-10H,(H,23,25,27)/b8-2+
InChIKeyRWXQRTLLRQGJQI-KRXBUXKQSA-N
MW449.75 g/mol
LogP6.07
Rot. Bonds4

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

(E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 108752388) has the molecular formula C19H11Cl3N4OS and a molecular weight of 449.75 g/mol. Its IUPAC name is (E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID108752388
Molecular FormulaC19H11Cl3N4OS
Molecular Weight449.75 g/mol
Exact Mass447.97
IUPAC Name(E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nc2scc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C19H11Cl3N4OS/c20-13-5-3-12(4-6-13)16-10-28-19-24-18(25-26(16)19)23-17(27)8-2-11-1-7-14(21)15(22)9-11/h1-10H,(H,23,25,27)/b8-2+
InChIKeyRWXQRTLLRQGJQI-KRXBUXKQSA-N
XLogP6.07
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.75
LogP ≤ 56.07
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)-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
(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
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728483
(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)-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
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
(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-(3,4-dichlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide
CID 108751687
2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108727944
(2E,4E)-N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]hexa-2,4-dienamide
CID 108729170
(E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide
CID 108752442
(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)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (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) is (E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nc2scc(-c3ccc(Cl)cc3)n2n1.
What is the InChIKey of (E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is RWXQRTLLRQGJQI-KRXBUXKQSA-N. The full InChI is InChI=1S/C19H11Cl3N4OS/c20-13-5-3-12(4-6-13)16-10-28-19-24-18(25-26(16)19)23-17(27)8-2-11-1-7-14(21)15(22)9-11/h1-10H,(H,23,25,27)/b8-2+.
What are the key properties of (E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 449.75 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108752388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).