(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H26N6O5S — CID 14544733

IUPAC(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCc1cc[n+](C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCc4ccccc4)c4csc(N)n4)[C@H]3CC2)cc1C
InChIInChI=1S/C27H26N6O5S/c1-15-10-11-32(12-16(15)2)20-9-8-19-22(25(35)33(19)23(20)26(36)37)30-24(34)21(18-14-39-27(28)29-18)31-38-13-17-6-4-3-5-7-17/h3-7,10-12,14,19,22H,8-9,13H2,1-2H3,(H3-,28,29,30,34,36,37)/b31-21-/t19-,22+/m1/s1
InChIKeyHJTIISNIMFZINM-VKDAGKKWSA-N
MW546.61 g/mol
LogP0.66
Rot. Bonds8

About (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14544733) has the molecular formula C27H26N6O5S and a molecular weight of 546.61 g/mol. Its IUPAC name is (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14544733
Molecular FormulaC27H26N6O5S
Molecular Weight546.61 g/mol
Exact Mass546.17
IUPAC Name(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCc1cc[n+](C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCc4ccccc4)c4csc(N)n4)[C@H]3CC2)cc1C
InChIInChI=1S/C27H26N6O5S/c1-15-10-11-32(12-16(15)2)20-9-8-19-22(25(35)33(19)23(20)26(36)37)30-24(34)21(18-14-39-27(28)29-18)31-38-13-17-6-4-3-5-7-17/h3-7,10-12,14,19,22H,8-9,13H2,1-2H3,(H3-,28,29,30,34,36,37)/b31-21-/t19-,22+/m1/s1
InChIKeyHJTIISNIMFZINM-VKDAGKKWSA-N
XLogP0.66
TPSA153.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Cefpirome
CID 5479539
Cefquinome
CID 5464355
Cefpirome Sulfate
CID 11954008
Biotum
CID 73415817
Cefquinome Sulfate
CID 9577261
Ceftazidime Sodium
CID 5488543
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 45483640
Cefpirome Impurity 1
CID 6917674
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12884137
(6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14758292
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15672724
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6334768

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14544733) is (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1cc[n+](C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCc4ccccc4)c4csc(N)n4)[C@H]3CC2)cc1C.
What is the InChIKey of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is HJTIISNIMFZINM-VKDAGKKWSA-N. The full InChI is InChI=1S/C27H26N6O5S/c1-15-10-11-32(12-16(15)2)20-9-8-19-22(25(35)33(19)23(20)26(36)37)30-24(34)21(18-14-39-27(28)29-18)31-38-13-17-6-4-3-5-7-17/h3-7,10-12,14,19,22H,8-9,13H2,1-2H3,(H3-,28,29,30,34,36,37)/b31-21-/t19-,22+/m1/s1.
What are the key properties of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 546.61 g/mol, XLogP of 0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14544733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).