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

C23H20N4O3S2 — CID 16584787

IUPAC1-[2-[(5-methyl-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(C)s2)c2ccccc21
InChIInChI=1S/C23H20N4O3S2/c1-3-12-26-19-11-7-5-9-17(19)23(21(26)29)27(18-10-6-4-8-16(18)13-30-23)20(28)14-31-22-25-24-15(2)32-22/h3-11H,1,12-14H2,2H3
InChIKeyHVJGXZCQAKQLBV-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.89
Rot. Bonds5

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

1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (PubChem CID 16584787) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[2-[(5-methyl-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-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
PubChem CID16584787
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC Name1-[2-[(5-methyl-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(C)s2)c2ccccc21
InChIInChI=1S/C23H20N4O3S2/c1-3-12-26-19-11-7-5-9-17(19)23(21(26)29)27(18-10-6-4-8-16(18)13-30-23)20(28)14-31-22-25-24-15(2)32-22/h3-11H,1,12-14H2,2H3
InChIKeyHVJGXZCQAKQLBV-UHFFFAOYSA-N
XLogP3.89
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[(5-methyl-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-methyl-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-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (CID 16584787) is 1-[2-[(5-methyl-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-methyl-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-methyl-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(C)s2)c2ccccc21.
What is the InChIKey of 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The InChIKey is HVJGXZCQAKQLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-3-12-26-19-11-7-5-9-17(19)23(21(26)29)27(18-10-6-4-8-16(18)13-30-23)20(28)14-31-22-25-24-15(2)32-22/h3-11H,1,12-14H2,2H3.
What are the key properties of 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
1-[2-[(5-methyl-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 464.57 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-methyl-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 16584787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).