2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid

C23H24N4O3S2 — CID 42885718

IUPAC2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
SMILESCCCc1nnc(SCC(=O)N2c3ccccc3SCC2c2ccccc2)n1CC(=O)O
InChIInChI=1S/C23H24N4O3S2/c1-2-8-20-24-25-23(26(20)13-22(29)30)32-15-21(28)27-17-11-6-7-12-19(17)31-14-18(27)16-9-4-3-5-10-16/h3-7,9-12,18H,2,8,13-15H2,1H3,(H,29,30)
InChIKeyZVVTYKVOSOMOLX-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.29
Rot. Bonds8

About 2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid

2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid (PubChem CID 42885718) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
PubChem CID42885718
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
SMILESCCCc1nnc(SCC(=O)N2c3ccccc3SCC2c2ccccc2)n1CC(=O)O
InChIInChI=1S/C23H24N4O3S2/c1-2-8-20-24-25-23(26(20)13-22(29)30)32-15-21(28)27-17-11-6-7-12-19(17)31-14-18(27)16-9-4-3-5-10-16/h3-7,9-12,18H,2,8,13-15H2,1H3,(H,29,30)
InChIKeyZVVTYKVOSOMOLX-UHFFFAOYSA-N
XLogP4.29
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-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-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid (CID 42885718) is 2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid is CCCc1nnc(SCC(=O)N2c3ccccc3SCC2c2ccccc2)n1CC(=O)O.
What is the InChIKey of 2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid?
The InChIKey is ZVVTYKVOSOMOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-2-8-20-24-25-23(26(20)13-22(29)30)32-15-21(28)27-17-11-6-7-12-19(17)31-14-18(27)16-9-4-3-5-10-16/h3-7,9-12,18H,2,8,13-15H2,1H3,(H,29,30).
What are the key properties of 2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid?
2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid has a molecular weight of 468.60 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid is sourced from PubChem (CID 42885718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).