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

C23H16ClN3O3S — CID 129449551

IUPAC6-[(2-chlorophenyl)methyl]-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESC[C@@H]1Oc2ccccc2C=C1C=c1sc2nc(=O)c(Cc3ccccc3Cl)nn2c1=O
InChIInChI=1S/C23H16ClN3O3S/c1-13-16(10-15-7-3-5-9-19(15)30-13)12-20-22(29)27-23(31-20)25-21(28)18(26-27)11-14-6-2-4-8-17(14)24/h2-10,12-13H,11H2,1H3/t13-/m0/s1
InChIKeySORBHDMDROUWCS-ZDUSSCGKSA-N
MW449.92 g/mol
LogP3.12
Rot. Bonds3

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

6-[(2-chlorophenyl)methyl]-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 129449551) has the molecular formula C23H16ClN3O3S and a molecular weight of 449.92 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl]-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methyl]-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID129449551
Molecular FormulaC23H16ClN3O3S
Molecular Weight449.92 g/mol
Exact Mass449.06
IUPAC Name6-[(2-chlorophenyl)methyl]-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESC[C@@H]1Oc2ccccc2C=C1C=c1sc2nc(=O)c(Cc3ccccc3Cl)nn2c1=O
InChIInChI=1S/C23H16ClN3O3S/c1-13-16(10-15-7-3-5-9-19(15)30-13)12-20-22(29)27-23(31-20)25-21(28)18(26-27)11-14-6-2-4-8-17(14)24/h2-10,12-13H,11H2,1H3/t13-/m0/s1
InChIKeySORBHDMDROUWCS-ZDUSSCGKSA-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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Related Compounds

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
(2Z)-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 6018508
(2E)-6-[(4-fluorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 19260741
(2Z)-2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1236893
(5Z)-2-(4-bromophenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 35793422
6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3779753
2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4175429
(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 51869057
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6002796
(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
(5E)-2-phenyl-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19260562

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methyl]-2-[[(2S)-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-[(2-chlorophenyl)methyl]-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 129449551) is 6-[(2-chlorophenyl)methyl]-2-[[(2S)-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-[(2-chlorophenyl)methyl]-2-[[(2S)-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-[(2-chlorophenyl)methyl]-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is C[C@@H]1Oc2ccccc2C=C1C=c1sc2nc(=O)c(Cc3ccccc3Cl)nn2c1=O.
What is the InChIKey of 6-[(2-chlorophenyl)methyl]-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is SORBHDMDROUWCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H16ClN3O3S/c1-13-16(10-15-7-3-5-9-19(15)30-13)12-20-22(29)27-23(31-20)25-21(28)18(26-27)11-14-6-2-4-8-17(14)24/h2-10,12-13H,11H2,1H3/t13-/m0/s1.
What are the key properties of 6-[(2-chlorophenyl)methyl]-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
6-[(2-chlorophenyl)methyl]-2-[[(2S)-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-[(2-chlorophenyl)methyl]-2-[[(2S)-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 129449551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).