ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate

C17H21N3O3S — CID 43954406

IUPACethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)Nc2nc(C)cs2)c(C)c1C(=O)OCC
InChIInChI=1S/C17H21N3O3S/c1-6-8-20-12(5)13(11(4)14(20)16(22)23-7-2)15(21)19-17-18-10(3)9-24-17/h6,9H,1,7-8H2,2-5H3,(H,18,19,21)
InChIKeyHHADHNKTFHTJQF-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.48
Rot. Bonds6

About ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate (PubChem CID 43954406) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
PubChem CID43954406
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)Nc2nc(C)cs2)c(C)c1C(=O)OCC
InChIInChI=1S/C17H21N3O3S/c1-6-8-20-12(5)13(11(4)14(20)16(22)23-7-2)15(21)19-17-18-10(3)9-24-17/h6,9H,1,7-8H2,2-5H3,(H,18,19,21)
InChIKeyHHADHNKTFHTJQF-UHFFFAOYSA-N
XLogP3.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate
CID 43954415
ethyl 4-[(2,4-dichlorophenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954358
ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954394
ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954347
ethyl 4-[(3-fluoro-4-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954381
ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954253
ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954261
ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954354
ethyl 4-(cyclododecylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954273
ethyl 4-[(5-acetamido-2-methoxyphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954425
ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 20879123
N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9095875

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate (CID 43954406) is ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate is C=CCn1c(C)c(C(=O)Nc2nc(C)cs2)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate?
The InChIKey is HHADHNKTFHTJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-6-8-20-12(5)13(11(4)14(20)16(22)23-7-2)15(21)19-17-18-10(3)9-24-17/h6,9H,1,7-8H2,2-5H3,(H,18,19,21).
What are the key properties of ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate is sourced from PubChem (CID 43954406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).