ethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate

C15H14ClN3O3S2 — CID 1322118

IUPACethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H14ClN3O3S2/c1-2-22-12(20)7-11-8-24-15(17-11)19-14(23)18-13(21)9-3-5-10(16)6-4-9/h3-6,8H,2,7H2,1H3,(H2,17,18,19,21,23)
InChIKeyCMIORGRBGIZEFG-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.03
Rot. Bonds5

About ethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 1322118) has the molecular formula C15H14ClN3O3S2 and a molecular weight of 383.88 g/mol. Its IUPAC name is ethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
PubChem CID1322118
Molecular FormulaC15H14ClN3O3S2
Molecular Weight383.88 g/mol
Exact Mass383.02
IUPAC Nameethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H14ClN3O3S2/c1-2-22-12(20)7-11-8-24-15(17-11)19-14(23)18-13(21)9-3-5-10(16)6-4-9/h3-6,8H,2,7H2,1H3,(H2,17,18,19,21,23)
InChIKeyCMIORGRBGIZEFG-UHFFFAOYSA-N
XLogP3.03
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-N-(4-phenyl-thiazol-2-yl)-benzamide
CID 697415
T0400-1499
CID 1549394
3-chloro-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 899301
[2-(4-Fluoro-benzoylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 732361
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 733870
Ethyl 2-[2-[(5-chlorothiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 741416
{2-[(E)-3-(2-Chloro-phenyl)-acryloylamino]-thiazol-4-yl}-acetic acid ethyl ester
CID 1082195
Ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate
CID 2328662
4-chloro-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]benzamide
CID 4827689
{2-[3-Cyclopentyl-2-(3,4-dichlorophenyl)-propionylamino]-thiazol-4-yl}-acetic acid ethyl ester
CID 46221804
Ethyl (2-{[(4-methylphenyl)carbonyl]amino}-1,3-thiazol-4-yl)acetate
CID 702014
[2-(4-Chloro-benzoylamino)-thiazol-4-yl]-acetic acid
CID 677042

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (CID 1322118) is ethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is CMIORGRBGIZEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S2/c1-2-22-12(20)7-11-8-24-15(17-11)19-14(23)18-13(21)9-3-5-10(16)6-4-9/h3-6,8H,2,7H2,1H3,(H2,17,18,19,21,23).
What are the key properties of ethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 383.88 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-chlorobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 1322118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).