ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate

C16H21N3O2S — CID 8961760

IUPACethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESC=CCNc1nc(-c2[nH]c(C)c(C(=O)OCC)c2C)c(C)s1
InChIInChI=1S/C16H21N3O2S/c1-6-8-17-16-19-14(11(5)22-16)13-9(3)12(10(4)18-13)15(20)21-7-2/h6,18H,1,7-8H2,2-5H3,(H,17,19)
InChIKeyYEUQEKXUIXBSSS-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.84
Rot. Bonds6

About ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate (PubChem CID 8961760) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate
PubChem CID8961760
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nameethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESC=CCNc1nc(-c2[nH]c(C)c(C(=O)OCC)c2C)c(C)s1
InChIInChI=1S/C16H21N3O2S/c1-6-8-17-16-19-14(11(5)22-16)13-9(3)12(10(4)18-13)15(20)21-7-2/h6,18H,1,7-8H2,2-5H3,(H,17,19)
InChIKeyYEUQEKXUIXBSSS-UHFFFAOYSA-N
XLogP3.84
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate (CID 8961760) is ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate is C=CCNc1nc(-c2[nH]c(C)c(C(=O)OCC)c2C)c(C)s1.
What is the InChIKey of ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is YEUQEKXUIXBSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-6-8-17-16-19-14(11(5)22-16)13-9(3)12(10(4)18-13)15(20)21-7-2/h6,18H,1,7-8H2,2-5H3,(H,17,19).
What are the key properties of ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8961760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).