sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H24N7NaO8S2 — CID 88508895

IUPACsodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCn1cc(C(=O)OCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C=NOCc4csc(N)n4)[C@H]3SC2)c(=O)c2ccc(C)nc21.[Na+]
InChIInChI=1S/C26H25N7O8S2.Na/c1-3-32-7-16(20(35)15-5-4-12(2)29-21(15)32)25(39)40-8-13-10-42-23-18(22(36)33(23)19(13)24(37)38)31-17(34)6-28-41-9-14-11-43-26(27)30-14;/h4-7,11,18,23H,3,8-10H2,1-2H3,(H2,27,30)(H,31,34)(H,37,38);/q;+1/p-1/t18-,23-;/m1./s1
InChIKeyCBCDUTCHQVTYRM-DOTFVSGYSA-M
MW649.64 g/mol
LogP-3.47
Rot. Bonds10

About sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88508895) has the molecular formula C26H24N7NaO8S2 and a molecular weight of 649.64 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88508895
Molecular FormulaC26H24N7NaO8S2
Molecular Weight649.64 g/mol
Exact Mass649.10
IUPAC Namesodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCn1cc(C(=O)OCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C=NOCc4csc(N)n4)[C@H]3SC2)c(=O)c2ccc(C)nc21.[Na+]
InChIInChI=1S/C26H25N7O8S2.Na/c1-3-32-7-16(20(35)15-5-4-12(2)29-21(15)32)25(39)40-8-13-10-42-23-18(22(36)33(23)19(13)24(37)38)31-17(34)6-28-41-9-14-11-43-26(27)30-14;/h4-7,11,18,23H,3,8-10H2,1-2H3,(H2,27,30)(H,31,34)(H,37,38);/q;+1/p-1/t18-,23-;/m1./s1
InChIKeyCBCDUTCHQVTYRM-DOTFVSGYSA-M
XLogP-3.47
TPSA211.23 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.64
LogP ≤ 5-3.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88508895) is sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCn1cc(C(=O)OCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C=NOCc4csc(N)n4)[C@H]3SC2)c(=O)c2ccc(C)nc21.[Na+].
What is the InChIKey of sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is CBCDUTCHQVTYRM-DOTFVSGYSA-M. The full InChI is InChI=1S/C26H25N7O8S2.Na/c1-3-32-7-16(20(35)15-5-4-12(2)29-21(15)32)25(39)40-8-13-10-42-23-18(22(36)33(23)19(13)24(37)38)31-17(34)6-28-41-9-14-11-43-26(27)30-14;/h4-7,11,18,23H,3,8-10H2,1-2H3,(H2,27,30)(H,31,34)(H,37,38);/q;+1/p-1/t18-,23-;/m1./s1.
What are the key properties of sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 649.64 g/mol, XLogP of -3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7R)-7-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88508895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).