disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate

C31H26F2N4Na2O10S2 — CID 158103834

IUPACdisodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate
SMILESCCOC(=O)c1ncsc1N(C(=O)CC(=O)OC)c1ccc(F)cc1.COC(=O)c1c([O-])c2ncsc2n(-c2ccc(F)cc2)c1=O.C[O-].[Na+].[Na+]
InChIInChI=1S/C16H15FN2O5S.C14H9FN2O4S.CH3O.2Na/c1-3-24-16(22)14-15(25-9-18-14)19(12(20)8-13(21)23-2)11-6-4-10(17)5-7-11;1-21-14(20)9-11(18)10-13(22-6-16-10)17(12(9)19)8-4-2-7(15)3-5-8;1-2;;/h4-7,9H,3,8H2,1-2H3;2-6,18H,1H3;1H3;;/q;;-1;2*+1/p-1
InChIKeyFPPAXPOMFPNPOB-UHFFFAOYSA-M
MW762.68 g/mol
LogP-2.88
Rot. Bonds8

About disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate

disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate (PubChem CID 158103834) has the molecular formula C31H26F2N4Na2O10S2 and a molecular weight of 762.68 g/mol. Its IUPAC name is disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate.

Molecular Properties

Compound Namedisodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate
PubChem CID158103834
Molecular FormulaC31H26F2N4Na2O10S2
Molecular Weight762.68 g/mol
Exact Mass762.09
IUPAC Namedisodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate
SMILESCCOC(=O)c1ncsc1N(C(=O)CC(=O)OC)c1ccc(F)cc1.COC(=O)c1c([O-])c2ncsc2n(-c2ccc(F)cc2)c1=O.C[O-].[Na+].[Na+]
InChIInChI=1S/C16H15FN2O5S.C14H9FN2O4S.CH3O.2Na/c1-3-24-16(22)14-15(25-9-18-14)19(12(20)8-13(21)23-2)11-6-4-10(17)5-7-11;1-21-14(20)9-11(18)10-13(22-6-16-10)17(12(9)19)8-4-2-7(15)3-5-8;1-2;;/h4-7,9H,3,8H2,1-2H3;2-6,18H,1H3;1H3;;/q;;-1;2*+1/p-1
InChIKeyFPPAXPOMFPNPOB-UHFFFAOYSA-M
XLogP-2.88
TPSA193.11 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.68
LogP ≤ 5-2.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate with MolForge

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Related Compounds

(dimethylamino)methyl 4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxylate
CID 141307421
ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate
CID 154456098
ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71603592
ethyl 3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4135696
ethyl 1-(4-fluorophenyl)-2-methoxy-6-oxopyrimidine-5-carboxylate
CID 141474030
ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5101629
methyl 7-hydroxy-5-oxo-4-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylate
CID 54711794
ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864489
ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3255947
N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]-7-(dimethylamino)-4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
CID 71488776
ethyl 3-(4-fluorophenyl)-5-[(3-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4612260
ethyl 5-[(3,4-difluorobenzoyl)amino]-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3664362

Frequently Asked Questions

What is the IUPAC name of disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate?
The IUPAC name of disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate (CID 158103834) is disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate.
What is the SMILES notation for disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate?
The canonical SMILES for disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate is CCOC(=O)c1ncsc1N(C(=O)CC(=O)OC)c1ccc(F)cc1.COC(=O)c1c([O-])c2ncsc2n(-c2ccc(F)cc2)c1=O.C[O-].[Na+].[Na+].
What is the InChIKey of disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate?
The InChIKey is FPPAXPOMFPNPOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15FN2O5S.C14H9FN2O4S.CH3O.2Na/c1-3-24-16(22)14-15(25-9-18-14)19(12(20)8-13(21)23-2)11-6-4-10(17)5-7-11;1-21-14(20)9-11(18)10-13(22-6-16-10)17(12(9)19)8-4-2-7(15)3-5-8;1-2;;/h4-7,9H,3,8H2,1-2H3;2-6,18H,1H3;1H3;;/q;;-1;2*+1/p-1.
What are the key properties of disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate?
disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate has a molecular weight of 762.68 g/mol, XLogP of -2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;ethyl 5-(4-fluoro-N-(3-methoxy-3-oxopropanoyl)anilino)-1,3-thiazole-4-carboxylate;4-(4-fluorophenyl)-6-methoxycarbonyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate;methanolate is sourced from PubChem (CID 158103834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).