methyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate

C19H11Cl2N3O3S — CID 5180831

IUPACmethyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=c2sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1
InChIInChI=1S/C19H11Cl2N3O3S/c1-27-18(26)11-4-2-10(3-5-11)8-15-17(25)24-19(28-15)22-16(23-24)13-7-6-12(20)9-14(13)21/h2-9H,1H3
InChIKeyZWBMFZWMODAJPA-UHFFFAOYSA-N
MW432.29 g/mol
LogP3.46
Rot. Bonds3

About methyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate

methyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate (PubChem CID 5180831) has the molecular formula C19H11Cl2N3O3S and a molecular weight of 432.29 g/mol. Its IUPAC name is methyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate
PubChem CID5180831
Molecular FormulaC19H11Cl2N3O3S
Molecular Weight432.29 g/mol
Exact Mass430.99
IUPAC Namemethyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=c2sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1
InChIInChI=1S/C19H11Cl2N3O3S/c1-27-18(26)11-4-2-10(3-5-11)8-15-17(25)24-19(28-15)22-16(23-24)13-7-6-12(20)9-14(13)21/h2-9H,1H3
InChIKeyZWBMFZWMODAJPA-UHFFFAOYSA-N
XLogP3.46
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate (CID 5180831) is methyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=c2sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1.
What is the InChIKey of methyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate?
The InChIKey is ZWBMFZWMODAJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N3O3S/c1-27-18(26)11-4-2-10(3-5-11)8-15-17(25)24-19(28-15)22-16(23-24)13-7-6-12(20)9-14(13)21/h2-9H,1H3.
What are the key properties of methyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate?
methyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate has a molecular weight of 432.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,4-dichlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate is sourced from PubChem (CID 5180831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).