ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate

C19H17ClN2O4S — CID 22512324

IUPACethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC2=NS(=O)(=O)C(c3cccc(Cl)c3)=C2C)c1
InChIInChI=1S/C19H17ClN2O4S/c1-3-26-19(23)14-7-5-9-16(11-14)21-18-12(2)17(27(24,25)22-18)13-6-4-8-15(20)10-13/h4-11H,3H2,1-2H3,(H,21,22)
InChIKeyLDKSXNBSEQKZFS-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.10
Rot. Bonds4

About ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate

ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate (PubChem CID 22512324) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate
PubChem CID22512324
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Nameethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC2=NS(=O)(=O)C(c3cccc(Cl)c3)=C2C)c1
InChIInChI=1S/C19H17ClN2O4S/c1-3-26-19(23)14-7-5-9-16(11-14)21-18-12(2)17(27(24,25)22-18)13-6-4-8-15(20)10-13/h4-11H,3H2,1-2H3,(H,21,22)
InChIKeyLDKSXNBSEQKZFS-UHFFFAOYSA-N
XLogP4.10
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate
CID 22511972
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 5-(3-chloroanilino)pyridine-3-carboxylate
CID 82535073
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 1185278
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 769408
ethyl 3-(2-aminoanilino)benzoate
CID 59419795
diethyl benzene-1,3-dicarboxylate
CID 12491
3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid
CID 82535045
ethyl 5-(3-acetylanilino)pyridine-3-carboxylate
CID 82535061

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate (CID 22512324) is ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate is CCOC(=O)c1cccc(NC2=NS(=O)(=O)C(c3cccc(Cl)c3)=C2C)c1.
What is the InChIKey of ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate?
The InChIKey is LDKSXNBSEQKZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-3-26-19(23)14-7-5-9-16(11-14)21-18-12(2)17(27(24,25)22-18)13-6-4-8-15(20)10-13/h4-11H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate?
ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate has a molecular weight of 404.88 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate is sourced from PubChem (CID 22512324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).