ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate

C18H23N3O3S — CID 41485042

IUPACethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)Nc2nc(C)cs2)c(C)n(CC)c1C
InChIInChI=1S/C18H23N3O3S/c1-6-21-12(4)14(16(13(21)5)17(23)24-7-2)8-9-15(22)20-18-19-11(3)10-25-18/h8-10H,6-7H2,1-5H3,(H,19,20,22)/b9-8+
InChIKeyWRTKOCPCEJYKCM-CMDGGOBGSA-N
MW361.47 g/mol
LogP3.72
Rot. Bonds6

About ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate

ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate (PubChem CID 41485042) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate
PubChem CID41485042
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)Nc2nc(C)cs2)c(C)n(CC)c1C
InChIInChI=1S/C18H23N3O3S/c1-6-21-12(4)14(16(13(21)5)17(23)24-7-2)8-9-15(22)20-18-19-11(3)10-25-18/h8-10H,6-7H2,1-5H3,(H,19,20,22)/b9-8+
InChIKeyWRTKOCPCEJYKCM-CMDGGOBGSA-N
XLogP3.72
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 719362
CID 719362
CID 6490615
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CID 2958562
CID 2958562
CID 5061566
CID 5061566
CID 24246112
CID 24246112
CID 16482233
CID 16482233
CID 17503625
CID 17503625
CID 45106297
CID 45106297
CID 30330383
CID 30330383
CID 45870071
CID 45870071
CID 59807577
CID 59807577
CID 174693626
CID 174693626

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate (CID 41485042) is ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate is CCOC(=O)c1c(/C=C/C(=O)Nc2nc(C)cs2)c(C)n(CC)c1C.
What is the InChIKey of ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate?
The InChIKey is WRTKOCPCEJYKCM-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-6-21-12(4)14(16(13(21)5)17(23)24-7-2)8-9-15(22)20-18-19-11(3)10-25-18/h8-10H,6-7H2,1-5H3,(H,19,20,22)/b9-8+.
What are the key properties of ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate?
ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxoprop-1-enyl]pyrrole-3-carboxylate is sourced from PubChem (CID 41485042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).