1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

C22H19N5O3S2 — CID 16584788

IUPAC1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESC=CCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2nnc(N)s2)c2ccccc21
InChIInChI=1S/C22H19N5O3S2/c1-2-11-26-17-10-6-4-8-15(17)22(19(26)29)27(16-9-5-3-7-14(16)12-30-22)18(28)13-31-21-25-24-20(23)32-21/h2-10H,1,11-13H2,(H2,23,24)
InChIKeyUWDRLHBAIXCHQX-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.16
Rot. Bonds5

About 1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (PubChem CID 16584788) has the molecular formula C22H19N5O3S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
PubChem CID16584788
Molecular FormulaC22H19N5O3S2
Molecular Weight465.56 g/mol
Exact Mass465.09
IUPAC Name1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESC=CCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2nnc(N)s2)c2ccccc21
InChIInChI=1S/C22H19N5O3S2/c1-2-11-26-17-10-6-4-8-15(17)22(19(26)29)27(16-9-5-3-7-14(16)12-30-22)18(28)13-31-21-25-24-20(23)32-21/h2-10H,1,11-13H2,(H2,23,24)
InChIKeyUWDRLHBAIXCHQX-UHFFFAOYSA-N
XLogP3.16
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one 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 1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The IUPAC name of 1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (CID 16584788) is 1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.
What is the SMILES notation for 1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The canonical SMILES for 1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is C=CCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2nnc(N)s2)c2ccccc21.
What is the InChIKey of 1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The InChIKey is UWDRLHBAIXCHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S2/c1-2-11-26-17-10-6-4-8-15(17)22(19(26)29)27(16-9-5-3-7-14(16)12-30-22)18(28)13-31-21-25-24-20(23)32-21/h2-10H,1,11-13H2,(H2,23,24).
What are the key properties of 1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one has a molecular weight of 465.56 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is sourced from PubChem (CID 16584788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).