[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C26H23FN2O7S — CID 2576803

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)[C@@H]3CS[C@@]4(c5ccc(F)cc5)CCC(=O)N34)cc(=O)oc2c1
InChIInChI=1S/C26H23FN2O7S/c1-2-34-25(33)28-18-7-8-19-15(11-23(31)36-21(19)12-18)13-35-24(32)20-14-37-26(10-9-22(30)29(20)26)16-3-5-17(27)6-4-16/h3-8,11-12,20H,2,9-10,13-14H2,1H3,(H,28,33)/t20-,26+/m0/s1
InChIKeyBFMLRVGNEUSDQD-RXFWQSSRSA-N
MW526.54 g/mol
LogP4.13
Rot. Bonds6

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 2576803) has the molecular formula C26H23FN2O7S and a molecular weight of 526.54 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID2576803
Molecular FormulaC26H23FN2O7S
Molecular Weight526.54 g/mol
Exact Mass526.12
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)[C@@H]3CS[C@@]4(c5ccc(F)cc5)CCC(=O)N34)cc(=O)oc2c1
InChIInChI=1S/C26H23FN2O7S/c1-2-34-25(33)28-18-7-8-19-15(11-23(31)36-21(19)12-18)13-35-24(32)20-14-37-26(10-9-22(30)29(20)26)16-3-5-17(27)6-4-16/h3-8,11-12,20H,2,9-10,13-14H2,1H3,(H,28,33)/t20-,26+/m0/s1
InChIKeyBFMLRVGNEUSDQD-RXFWQSSRSA-N
XLogP4.13
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

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Related Compounds

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2496023
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822993
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4855945
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 30196229
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 42902246
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864026
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2578490
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 2576803) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CCOC(=O)Nc1ccc2c(COC(=O)[C@@H]3CS[C@@]4(c5ccc(F)cc5)CCC(=O)N34)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is BFMLRVGNEUSDQD-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H23FN2O7S/c1-2-34-25(33)28-18-7-8-19-15(11-23(31)36-21(19)12-18)13-35-24(32)20-14-37-26(10-9-22(30)29(20)26)16-3-5-17(27)6-4-16/h3-8,11-12,20H,2,9-10,13-14H2,1H3,(H,28,33)/t20-,26+/m0/s1.
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 526.54 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 2576803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).