1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C20H22ClN3O4S — CID 55597133

IUPAC1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCCOc1cc(C=CC(=O)N2CCCC2C(=O)Nc2nccs2)cc(Cl)c1OC
InChIInChI=1S/C20H22ClN3O4S/c1-3-28-16-12-13(11-14(21)18(16)27-2)6-7-17(25)24-9-4-5-15(24)19(26)23-20-22-8-10-29-20/h6-8,10-12,15H,3-5,9H2,1-2H3,(H,22,23,26)
InChIKeyJTRRIKRQVCXBAT-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.85
Rot. Bonds7

About 1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 55597133) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is 1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID55597133
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCCOc1cc(C=CC(=O)N2CCCC2C(=O)Nc2nccs2)cc(Cl)c1OC
InChIInChI=1S/C20H22ClN3O4S/c1-3-28-16-12-13(11-14(21)18(16)27-2)6-7-17(25)24-9-4-5-15(24)19(26)23-20-22-8-10-29-20/h6-8,10-12,15H,3-5,9H2,1-2H3,(H,22,23,26)
InChIKeyJTRRIKRQVCXBAT-UHFFFAOYSA-N
XLogP3.85
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 55597133) is 1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is CCOc1cc(C=CC(=O)N2CCCC2C(=O)Nc2nccs2)cc(Cl)c1OC.
What is the InChIKey of 1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is JTRRIKRQVCXBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-3-28-16-12-13(11-14(21)18(16)27-2)6-7-17(25)24-9-4-5-15(24)19(26)23-20-22-8-10-29-20/h6-8,10-12,15H,3-5,9H2,1-2H3,(H,22,23,26).
What are the key properties of 1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 435.93 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55597133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).