ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid

C17H16Cl2N2O7S2 — CID 15945352

IUPACethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2cc(Cl)ccc2Cl)n1.O=C(O)C(=O)O
InChIInChI=1S/C15H14Cl2N2O3S2.C2H2O4/c1-2-22-14(21)6-10-7-24-15(18-10)19-13(20)8-23-12-5-9(16)3-4-11(12)17;3-1(4)2(5)6/h3-5,7H,2,6,8H2,1H3,(H,18,19,20);(H,3,4)(H,5,6)
InChIKeySFRMUDXOVWIBGF-UHFFFAOYSA-N
MW495.36 g/mol
LogP3.44
Rot. Bonds7

About ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid

ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid (PubChem CID 15945352) has the molecular formula C17H16Cl2N2O7S2 and a molecular weight of 495.36 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid
PubChem CID15945352
Molecular FormulaC17H16Cl2N2O7S2
Molecular Weight495.36 g/mol
Exact Mass493.98
IUPAC Nameethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2cc(Cl)ccc2Cl)n1.O=C(O)C(=O)O
InChIInChI=1S/C15H14Cl2N2O3S2.C2H2O4/c1-2-22-14(21)6-10-7-24-15(18-10)19-13(20)8-23-12-5-9(16)3-4-11(12)17;3-1(4)2(5)6/h3-5,7H,2,6,8H2,1H3,(H,18,19,20);(H,3,4)(H,5,6)
InChIKeySFRMUDXOVWIBGF-UHFFFAOYSA-N
XLogP3.44
TPSA142.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid?
The IUPAC name of ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid (CID 15945352) is ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid.
What is the SMILES notation for ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid?
The canonical SMILES for ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid is CCOC(=O)Cc1csc(NC(=O)CSc2cc(Cl)ccc2Cl)n1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid?
The InChIKey is SFRMUDXOVWIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3S2.C2H2O4/c1-2-22-14(21)6-10-7-24-15(18-10)19-13(20)8-23-12-5-9(16)3-4-11(12)17;3-1(4)2(5)6/h3-5,7H,2,6,8H2,1H3,(H,18,19,20);(H,3,4)(H,5,6).
What are the key properties of ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid?
ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid has a molecular weight of 495.36 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid is sourced from PubChem (CID 15945352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).