sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H16NNaO7S — CID 23711702

IUPACsodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)/C=C3/C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C20H17NO7S.Na/c1-9-6-14(22)28-13-7-10(4-5-11(9)13)27-15(23)8-12-17(24)21-16(19(25)26)20(2,3)29-18(12)21;/h4-8,16,18H,1-3H3,(H,25,26);/q;+1/p-1/b12-8-;/t16-,18+;/m0./s1
InChIKeySQPKKXONQUDUGA-MWKKODDESA-M
MW437.41 g/mol
LogP-2.25
Rot. Bonds3

About sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23711702) has the molecular formula C20H16NNaO7S and a molecular weight of 437.41 g/mol. Its IUPAC name is sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23711702
Molecular FormulaC20H16NNaO7S
Molecular Weight437.41 g/mol
Exact Mass437.05
IUPAC Namesodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)/C=C3/C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C20H17NO7S.Na/c1-9-6-14(22)28-13-7-10(4-5-11(9)13)27-15(23)8-12-17(24)21-16(19(25)26)20(2,3)29-18(12)21;/h4-8,16,18H,1-3H3,(H,25,26);/q;+1/p-1/b12-8-;/t16-,18+;/m0./s1
InChIKeySQPKKXONQUDUGA-MWKKODDESA-M
XLogP-2.25
TPSA116.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 5-2.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
CID 101178853
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
CID 733897
(4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 22830923
(4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate
CID 75459738
(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
CID 2683918
(4-methyl-2-oxochromen-7-yl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097907
potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226
7-dihydroxyphosphinothioyloxy-4-methylchromen-2-one
CID 87105987

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23711702) is sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is Cc1cc(=O)oc2cc(OC(=O)/C=C3/C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])ccc12.[Na+].
What is the InChIKey of sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SQPKKXONQUDUGA-MWKKODDESA-M. The full InChI is InChI=1S/C20H17NO7S.Na/c1-9-6-14(22)28-13-7-10(4-5-11(9)13)27-15(23)8-12-17(24)21-16(19(25)26)20(2,3)29-18(12)21;/h4-8,16,18H,1-3H3,(H,25,26);/q;+1/p-1/b12-8-;/t16-,18+;/m0./s1.
What are the key properties of sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 437.41 g/mol, XLogP of -2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6Z)-3,3-dimethyl-6-[2-(4-methyl-2-oxochromen-7-yl)oxy-2-oxoethylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23711702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).