6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C23H16ClN3O3S — CID 4135374

IUPAC6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCC1Oc2ccccc2C=C1C=c1sc2nc(=O)c(Cc3ccc(Cl)cc3)nn2c1=O
InChIInChI=1S/C23H16ClN3O3S/c1-13-16(11-15-4-2-3-5-19(15)30-13)12-20-22(29)27-23(31-20)25-21(28)18(26-27)10-14-6-8-17(24)9-7-14/h2-9,11-13H,10H2,1H3
InChIKeySZEMOUDLZRUJSO-UHFFFAOYSA-N
MW449.92 g/mol
LogP3.12
Rot. Bonds3

About 6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 4135374) has the molecular formula C23H16ClN3O3S and a molecular weight of 449.92 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID4135374
Molecular FormulaC23H16ClN3O3S
Molecular Weight449.92 g/mol
Exact Mass449.06
IUPAC Name6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCC1Oc2ccccc2C=C1C=c1sc2nc(=O)c(Cc3ccc(Cl)cc3)nn2c1=O
InChIInChI=1S/C23H16ClN3O3S/c1-13-16(11-15-4-2-3-5-19(15)30-13)12-20-22(29)27-23(31-20)25-21(28)18(26-27)10-14-6-8-17(24)9-7-14/h2-9,11-13H,10H2,1H3
InChIKeySZEMOUDLZRUJSO-UHFFFAOYSA-N
XLogP3.12
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 4135374) is 6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CC1Oc2ccccc2C=C1C=c1sc2nc(=O)c(Cc3ccc(Cl)cc3)nn2c1=O.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is SZEMOUDLZRUJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O3S/c1-13-16(11-15-4-2-3-5-19(15)30-13)12-20-22(29)27-23(31-20)25-21(28)18(26-27)10-14-6-8-17(24)9-7-14/h2-9,11-13H,10H2,1H3.
What are the key properties of 6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 449.92 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 4135374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).