ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

C22H20N2O3S3 — CID 16566740

IUPACethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C3SCCS3)cc2)nc1-c1ccccc1
InChIInChI=1S/C22H20N2O3S3/c1-2-27-20(26)18-17(14-6-4-3-5-7-14)23-22(30-18)24-19(25)15-8-10-16(11-9-15)21-28-12-13-29-21/h3-11,21H,2,12-13H2,1H3,(H,23,24,25)
InChIKeyJWXCBNIJQGSUAG-UHFFFAOYSA-N
MW456.61 g/mol
LogP5.72
Rot. Bonds6

About ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 16566740) has the molecular formula C22H20N2O3S3 and a molecular weight of 456.61 g/mol. Its IUPAC name is ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID16566740
Molecular FormulaC22H20N2O3S3
Molecular Weight456.61 g/mol
Exact Mass456.06
IUPAC Nameethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C3SCCS3)cc2)nc1-c1ccccc1
InChIInChI=1S/C22H20N2O3S3/c1-2-27-20(26)18-17(14-6-4-3-5-7-14)23-22(30-18)24-19(25)15-8-10-16(11-9-15)21-28-12-13-29-21/h3-11,21H,2,12-13H2,1H3,(H,23,24,25)
InChIKeyJWXCBNIJQGSUAG-UHFFFAOYSA-N
XLogP5.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[(4-tert-butylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 1311883
ethyl 2-[(4-methylsulfanylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7565328
ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 2325473
ethyl 2-[[4-(tert-butylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55492693
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566735
ethyl 2-(cyclohexanecarbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 3417747
ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 5048536
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 4111374
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566775
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110444905
ethyl 2-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566760

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 16566740) is ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(C3SCCS3)cc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is JWXCBNIJQGSUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S3/c1-2-27-20(26)18-17(14-6-4-3-5-7-14)23-22(30-18)24-19(25)15-8-10-16(11-9-15)21-28-12-13-29-21/h3-11,21H,2,12-13H2,1H3,(H,23,24,25).
What are the key properties of ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 456.61 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16566740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).