(2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C22H16ClN3O3S — CID 6018460

IUPAC(2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESC=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1
InChIInChI=1S/C22H16ClN3O3S/c1-2-11-29-17-9-5-15(6-10-17)13-19-21(28)26-22(30-19)24-20(27)18(25-26)12-14-3-7-16(23)8-4-14/h2-10,13H,1,11-12H2/b19-13-
InChIKeyVRMSFJHKBXJMCP-UYRXBGFRSA-N
MW437.91 g/mol
LogP2.87
Rot. Bonds6

About (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

(2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 6018460) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID6018460
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC Name(2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESC=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1
InChIInChI=1S/C22H16ClN3O3S/c1-2-11-29-17-9-5-15(6-10-17)13-19-21(28)26-22(30-19)24-20(27)18(25-26)12-14-3-7-16(23)8-4-14/h2-10,13H,1,11-12H2/b19-13-
InChIKeyVRMSFJHKBXJMCP-UYRXBGFRSA-N
XLogP2.87
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-6-[(4-chlorophenyl)methyl]-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6522455
(2Z)-2-benzylidene-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6017214
6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1388706
(5Z)-5-[(4-chlorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6259021
(2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2143489
(2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6525024
2-[(3,4-dichlorophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4983811
(2E)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2042017
(2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2142590
6-[(4-fluorophenyl)methyl]-2-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3814958
6-[(4-methylphenyl)methyl]-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3820581
2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3523494

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 6018460) is (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1.
What is the InChIKey of (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is VRMSFJHKBXJMCP-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-2-11-29-17-9-5-15(6-10-17)13-19-21(28)26-22(30-19)24-20(27)18(25-26)12-14-3-7-16(23)8-4-14/h2-10,13H,1,11-12H2/b19-13-.
What are the key properties of (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 437.91 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 6018460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).