ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H19N5O4S — CID 99754212

IUPACethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(c3n[nH]c4ccccc34)C2)nc1C
InChIInChI=1S/C19H19N5O4S/c1-3-28-18(27)15-10(2)20-19(29-15)21-17(26)11-8-14(25)24(9-11)16-12-6-4-5-7-13(12)22-23-16/h4-7,11H,3,8-9H2,1-2H3,(H,22,23)(H,20,21,26)/t11-/m0/s1
InChIKeyJJSPVSPXXLDLSY-NSHDSACASA-N
MW413.46 g/mol
LogP2.50
Rot. Bonds5

About ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 99754212) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID99754212
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Nameethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(c3n[nH]c4ccccc34)C2)nc1C
InChIInChI=1S/C19H19N5O4S/c1-3-28-18(27)15-10(2)20-19(29-15)21-17(26)11-8-14(25)24(9-11)16-12-6-4-5-7-13(12)22-23-16/h4-7,11H,3,8-9H2,1-2H3,(H,22,23)(H,20,21,26)/t11-/m0/s1
InChIKeyJJSPVSPXXLDLSY-NSHDSACASA-N
XLogP2.50
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 99754268
ethyl 2-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4876582
(3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 99754255
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6493237
N-(2-ethylphenyl)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 75465831
1-(1H-indazol-3-yl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 71701607
(3R)-N-(2-hydroxyethyl)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 97266662
(3S)-1-(1H-indazol-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 99754260
1-(1H-indazol-3-yl)-N-[2-(4-methoxyphenyl)sulfonylethyl]-5-oxopyrrolidine-3-carboxamide
CID 71701544
(3R)-1-(1H-indazol-3-yl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 97264841
(3S)-1-(1H-indazol-3-yl)-N-[(1-methylpyrrol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97265093
N-(4-chlorophenyl)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 75465842

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 99754212) is ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(c3n[nH]c4ccccc34)C2)nc1C.
What is the InChIKey of ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JJSPVSPXXLDLSY-NSHDSACASA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-3-28-18(27)15-10(2)20-19(29-15)21-17(26)11-8-14(25)24(9-11)16-12-6-4-5-7-13(12)22-23-16/h4-7,11H,3,8-9H2,1-2H3,(H,22,23)(H,20,21,26)/t11-/m0/s1.
What are the key properties of ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 99754212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).