[3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C16H19N3O4S2 — CID 8892102

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cs1
InChIInChI=1S/C16H19N3O4S2/c1-4-8-17-16-18-14(11-24-16)15(20)23-10-12-6-5-7-13(9-12)25(21,22)19(2)3/h4-7,9,11H,1,8,10H2,2-3H3,(H,17,18)
InChIKeyPQEICNADDPPDGS-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.35
Rot. Bonds8

About [3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 8892102) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID8892102
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cs1
InChIInChI=1S/C16H19N3O4S2/c1-4-8-17-16-18-14(11-24-16)15(20)23-10-12-6-5-7-13(9-12)25(21,22)19(2)3/h4-7,9,11H,1,8,10H2,2-3H3,(H,17,18)
InChIKeyPQEICNADDPPDGS-UHFFFAOYSA-N
XLogP2.35
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 8892102) is [3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cs1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is PQEICNADDPPDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-4-8-17-16-18-14(11-24-16)15(20)23-10-12-6-5-7-13(9-12)25(21,22)19(2)3/h4-7,9,11H,1,8,10H2,2-3H3,(H,17,18).
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8892102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).