propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate

C19H20N2O6S — CID 86745567

IUPACpropan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)C1=C2SCC(=CC(=O)Oc3ccc([N+](=O)[O-])cc3)N2CC1C
InChIInChI=1S/C19H20N2O6S/c1-11(2)26-19(23)17-12(3)9-20-14(10-28-18(17)20)8-16(22)27-15-6-4-13(5-7-15)21(24)25/h4-8,11-12H,9-10H2,1-3H3
InChIKeyCRIBEDWRRDVCIQ-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.25
Rot. Bonds5

About propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate

propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 86745567) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID86745567
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Namepropan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)C1=C2SCC(=CC(=O)Oc3ccc([N+](=O)[O-])cc3)N2CC1C
InChIInChI=1S/C19H20N2O6S/c1-11(2)26-19(23)17-12(3)9-20-14(10-28-18(17)20)8-16(22)27-15-6-4-13(5-7-15)21(24)25/h4-8,11-12H,9-10H2,1-3H3
InChIKeyCRIBEDWRRDVCIQ-UHFFFAOYSA-N
XLogP3.25
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428
(4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate
CID 135069142
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
[1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate
CID 139920341
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
CID 77247902
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
CID 15225348
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 86745567) is propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is CC(C)OC(=O)C1=C2SCC(=CC(=O)Oc3ccc([N+](=O)[O-])cc3)N2CC1C.
What is the InChIKey of propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is CRIBEDWRRDVCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-11(2)26-19(23)17-12(3)9-20-14(10-28-18(17)20)8-16(22)27-15-6-4-13(5-7-15)21(24)25/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 86745567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).