(6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H23N7O6S3 — CID 54295421

IUPAC(6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCSc3ccccc3)c3cccc(O)c3)[C@@H]2SC1
InChIInChI=1S/C25H23N7O6S3/c1-31-25(27-29-30-31)40-12-15-11-39-23-19(22(35)32(23)20(15)24(36)37)26-21(34)18(14-6-5-7-16(33)10-14)28-38-13-41-17-8-3-2-4-9-17/h2-10,19,23,33H,11-13H2,1H3,(H,26,34)(H,36,37)/t19?,23-/m0/s1
InChIKeySALOBMMZZLLPHS-BVHINDKJSA-N
MW613.70 g/mol
LogP1.92
Rot. Bonds11

About (6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54295421) has the molecular formula C25H23N7O6S3 and a molecular weight of 613.70 g/mol. Its IUPAC name is (6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54295421
Molecular FormulaC25H23N7O6S3
Molecular Weight613.70 g/mol
Exact Mass613.09
IUPAC Name(6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCSc3ccccc3)c3cccc(O)c3)[C@@H]2SC1
InChIInChI=1S/C25H23N7O6S3/c1-31-25(27-29-30-31)40-12-15-11-39-23-19(22(35)32(23)20(15)24(36)37)26-21(34)18(14-6-5-7-16(33)10-14)28-38-13-41-17-8-3-2-4-9-17/h2-10,19,23,33H,11-13H2,1H3,(H,26,34)(H,36,37)/t19?,23-/m0/s1
InChIKeySALOBMMZZLLPHS-BVHINDKJSA-N
XLogP1.92
TPSA172.13 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154410332
(6R)-7-[[2-methoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154410330
(6S,7S)-7-[(3-fluorobenzoyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 41032018
(6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88675201
(6R)-7-[[(2Z)-2-(6-amino-3-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88675536
(6S)-7-[[2-(6-amino-3-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54290817
(6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88675203
(6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88630091
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154410338
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88705903
(6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88675437
(6R,7R)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88785244

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54295421) is (6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCSc3ccccc3)c3cccc(O)c3)[C@@H]2SC1.
What is the InChIKey of (6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SALOBMMZZLLPHS-BVHINDKJSA-N. The full InChI is InChI=1S/C25H23N7O6S3/c1-31-25(27-29-30-31)40-12-15-11-39-23-19(22(35)32(23)20(15)24(36)37)26-21(34)18(14-6-5-7-16(33)10-14)28-38-13-41-17-8-3-2-4-9-17/h2-10,19,23,33H,11-13H2,1H3,(H,26,34)(H,36,37)/t19?,23-/m0/s1.
What are the key properties of (6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 613.70 g/mol, XLogP of 1.92, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-(3-hydroxyphenyl)-2-(phenylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54295421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).