ethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate

C20H21FN4O3S2 — CID 3405648

IUPACethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)Nc2nnc(SCC)s2)c1C
InChIInChI=1S/C20H21FN4O3S2/c1-4-28-18(27)15-10-16(13-6-8-14(21)9-7-13)25(12(15)3)11-17(26)22-19-23-24-20(30-19)29-5-2/h6-10H,4-5,11H2,1-3H3,(H,22,23,26)
InChIKeyKKPZEQJXIXPVNO-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.38
Rot. Bonds8

About ethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate

ethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate (PubChem CID 3405648) has the molecular formula C20H21FN4O3S2 and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
PubChem CID3405648
Molecular FormulaC20H21FN4O3S2
Molecular Weight448.55 g/mol
Exact Mass448.10
IUPAC Nameethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)Nc2nnc(SCC)s2)c1C
InChIInChI=1S/C20H21FN4O3S2/c1-4-28-18(27)15-10-16(13-6-8-14(21)9-7-13)25(12(15)3)11-17(26)22-19-23-24-20(30-19)29-5-2/h6-10H,4-5,11H2,1-3H3,(H,22,23,26)
InChIKeyKKPZEQJXIXPVNO-UHFFFAOYSA-N
XLogP4.38
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate (CID 3405648) is ethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)Nc2nnc(SCC)s2)c1C.
What is the InChIKey of ethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The InChIKey is KKPZEQJXIXPVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S2/c1-4-28-18(27)15-10-16(13-6-8-14(21)9-7-13)25(12(15)3)11-17(26)22-19-23-24-20(30-19)29-5-2/h6-10H,4-5,11H2,1-3H3,(H,22,23,26).
What are the key properties of ethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
ethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 3405648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).