[2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate

C16H19N3O7S2 — CID 75455901

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ncsc2S(N)(=O)=O)cc1OCC
InChIInChI=1S/C16H19N3O7S2/c1-3-24-11-6-5-10(7-12(11)25-4-2)19-13(20)8-26-15(21)14-16(27-9-18-14)28(17,22)23/h5-7,9H,3-4,8H2,1-2H3,(H,19,20)(H2,17,22,23)
InChIKeyTXNRKSHCNCIMFT-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.38
Rot. Bonds9

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate (PubChem CID 75455901) has the molecular formula C16H19N3O7S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate
PubChem CID75455901
Molecular FormulaC16H19N3O7S2
Molecular Weight429.48 g/mol
Exact Mass429.07
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ncsc2S(N)(=O)=O)cc1OCC
InChIInChI=1S/C16H19N3O7S2/c1-3-24-11-6-5-10(7-12(11)25-4-2)19-13(20)8-26-15(21)14-16(27-9-18-14)28(17,22)23/h5-7,9H,3-4,8H2,1-2H3,(H,19,20)(H2,17,22,23)
InChIKeyTXNRKSHCNCIMFT-UHFFFAOYSA-N
XLogP1.38
TPSA146.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535714
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8709525
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487592
[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 30031761
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759935
N-(3,4-diethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 7751784
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 55425680

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate (CID 75455901) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2ncsc2S(N)(=O)=O)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate?
The InChIKey is TXNRKSHCNCIMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O7S2/c1-3-24-11-6-5-10(7-12(11)25-4-2)19-13(20)8-26-15(21)14-16(27-9-18-14)28(17,22)23/h5-7,9H,3-4,8H2,1-2H3,(H,19,20)(H2,17,22,23).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 75455901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).