3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C22H19ClN4O3S — CID 3799561

IUPAC3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc2c(c1)C(=c1sc3n(c1=O)CN(c1ccc(C)c(Cl)c1)CN=3)C(=O)N2
InChIInChI=1S/C22H19ClN4O3S/c1-3-30-14-6-7-17-15(9-14)18(20(28)25-17)19-21(29)27-11-26(10-24-22(27)31-19)13-5-4-12(2)16(23)8-13/h4-9H,3,10-11H2,1-2H3,(H,25,28)
InChIKeyPPEDWPWIWZPLSE-UHFFFAOYSA-N
MW454.94 g/mol
LogP2.48
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 3799561) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID3799561
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc2c(c1)C(=c1sc3n(c1=O)CN(c1ccc(C)c(Cl)c1)CN=3)C(=O)N2
InChIInChI=1S/C22H19ClN4O3S/c1-3-30-14-6-7-17-15(9-14)18(20(28)25-17)19-21(29)27-11-26(10-24-22(27)31-19)13-5-4-12(2)16(23)8-13/h4-9H,3,10-11H2,1-2H3,(H,25,28)
InChIKeyPPEDWPWIWZPLSE-UHFFFAOYSA-N
XLogP2.48
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 3799561) is 3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is CCOc1ccc2c(c1)C(=c1sc3n(c1=O)CN(c1ccc(C)c(Cl)c1)CN=3)C(=O)N2.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is PPEDWPWIWZPLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-3-30-14-6-7-17-15(9-14)18(20(28)25-17)19-21(29)27-11-26(10-24-22(27)31-19)13-5-4-12(2)16(23)8-13/h4-9H,3,10-11H2,1-2H3,(H,25,28).
What are the key properties of 3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 454.94 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 3799561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).