(7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione

C20H11Cl2N3O4S — CID 46243329

IUPAC(7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione
SMILESO=c1c(Cc2ccc(Cl)cc2Cl)nnc2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n12
InChIInChI=1S/C20H11Cl2N3O4S/c21-12-3-2-11(13(22)8-12)7-14-18(26)25-19(27)17(30-20(25)24-23-14)6-10-1-4-15-16(5-10)29-9-28-15/h1-6,8H,7,9H2/b17-6-
InChIKeyVRNQPCFPFWIZSL-FMQZQXMHSA-N
MW460.30 g/mol
LogP2.69
Rot. Bonds3

About (7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione

(7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione (PubChem CID 46243329) has the molecular formula C20H11Cl2N3O4S and a molecular weight of 460.30 g/mol. Its IUPAC name is (7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name(7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione
PubChem CID46243329
Molecular FormulaC20H11Cl2N3O4S
Molecular Weight460.30 g/mol
Exact Mass458.98
IUPAC Name(7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione
SMILESO=c1c(Cc2ccc(Cl)cc2Cl)nnc2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n12
InChIInChI=1S/C20H11Cl2N3O4S/c21-12-3-2-11(13(22)8-12)7-14-18(26)25-19(27)17(30-20(25)24-23-14)6-10-1-4-15-16(5-10)29-9-28-15/h1-6,8H,7,9H2/b17-6-
InChIKeyVRNQPCFPFWIZSL-FMQZQXMHSA-N
XLogP2.69
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(7Z)-7-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione
CID 11466475
(7Z)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione
CID 11341987
(7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione
CID 6521303
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957735
(6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 5420523
(6Z)-3-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 6049577
ethyl 5-(1,3-benzodioxol-5-yl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3112444
6-[(3,4-dichlorophenyl)methylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 4264083
(2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 11839112
2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2872335
ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98119324
(2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione
CID 27235171

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione?
The IUPAC name of (7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione (CID 46243329) is (7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione.
What is the SMILES notation for (7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione?
The canonical SMILES for (7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione is O=c1c(Cc2ccc(Cl)cc2Cl)nnc2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n12.
What is the InChIKey of (7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione?
The InChIKey is VRNQPCFPFWIZSL-FMQZQXMHSA-N. The full InChI is InChI=1S/C20H11Cl2N3O4S/c21-12-3-2-11(13(22)8-12)7-14-18(26)25-19(27)17(30-20(25)24-23-14)6-10-1-4-15-16(5-10)29-9-28-15/h1-6,8H,7,9H2/b17-6-.
What are the key properties of (7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione?
(7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione has a molecular weight of 460.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dichlorophenyl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 46243329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).