(2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate

C15H16N2O4S2 — CID 75402059

IUPAC(2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate
SMILESO=C(OCc1csc(Nc2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H16N2O4S2/c18-14(11-6-7-23(19,20)10-11)21-8-13-9-22-15(17-13)16-12-4-2-1-3-5-12/h1-5,9,11H,6-8,10H2,(H,16,17)
InChIKeyNSTHLXVIFXDMEY-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.36
Rot. Bonds5

About (2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate

(2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate (PubChem CID 75402059) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Name(2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate
PubChem CID75402059
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Name(2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate
SMILESO=C(OCc1csc(Nc2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H16N2O4S2/c18-14(11-6-7-23(19,20)10-11)21-8-13-9-22-15(17-13)16-12-4-2-1-3-5-12/h1-5,9,11H,6-8,10H2,(H,16,17)
InChIKeyNSTHLXVIFXDMEY-UHFFFAOYSA-N
XLogP2.36
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate 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-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate?
The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate (CID 75402059) is (2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for (2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate is O=C(OCc1csc(Nc2ccccc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of (2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate?
The InChIKey is NSTHLXVIFXDMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c18-14(11-6-7-23(19,20)10-11)21-8-13-9-22-15(17-13)16-12-4-2-1-3-5-12/h1-5,9,11H,6-8,10H2,(H,16,17).
What are the key properties of (2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate?
(2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate has a molecular weight of 352.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-1,3-thiazol-4-yl)methyl 1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 75402059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).