2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid

C21H12N4O5S — CID 6527966

IUPAC2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc21
InChIInChI=1S/C21H12N4O5S/c26-14(27)10-24-13-9-5-4-8-12(13)15(19(24)29)17-20(30)25-21(31-17)22-18(28)16(23-25)11-6-2-1-3-7-11/h1-9H,10H2,(H,26,27)/b17-15-
InChIKeyARECUNUAAQQJCV-ICFOKQHNSA-N
MW432.42 g/mol
LogP0.53
Rot. Bonds3

About 2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid

2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid (PubChem CID 6527966) has the molecular formula C21H12N4O5S and a molecular weight of 432.42 g/mol. Its IUPAC name is 2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid
PubChem CID6527966
Molecular FormulaC21H12N4O5S
Molecular Weight432.42 g/mol
Exact Mass432.05
IUPAC Name2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc21
InChIInChI=1S/C21H12N4O5S/c26-14(27)10-24-13-9-5-4-8-12(13)15(19(24)29)17-20(30)25-21(31-17)22-18(28)16(23-25)11-6-2-1-3-7-11/h1-9H,10H2,(H,26,27)/b17-15-
InChIKeyARECUNUAAQQJCV-ICFOKQHNSA-N
XLogP0.53
TPSA121.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid (CID 6527966) is 2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid is O=C(O)CN1C(=O)/C(=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc21.
What is the InChIKey of 2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid?
The InChIKey is ARECUNUAAQQJCV-ICFOKQHNSA-N. The full InChI is InChI=1S/C21H12N4O5S/c26-14(27)10-24-13-9-5-4-8-12(13)15(19(24)29)17-20(30)25-21(31-17)22-18(28)16(23-25)11-6-2-1-3-7-11/h1-9H,10H2,(H,26,27)/b17-15-.
What are the key properties of 2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid?
2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid has a molecular weight of 432.42 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid is sourced from PubChem (CID 6527966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).