(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

C23H24N8O5S3 — CID 139758055

IUPAC(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
SMILESCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)S)=C([C@H]3CN[C@H](C(=O)Nc4cccnc4)C3)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C23H24N8O5S3/c1-36-30-15(14-9-39-23(24)28-14)19(33)29-16-20(34)31-17(22(35)37)12(8-38-21(16)31)10-5-13(26-6-10)18(32)27-11-3-2-4-25-7-11/h2-4,7,9-10,13,16,21,26H,5-6,8H2,1H3,(H2,24,28)(H,27,32)(H,29,33)(H,35,37)/t10-,13+,16-,21-/m1/s1
InChIKeyDCLNAVBVIKXOOL-ZDDLIGRPSA-N
MW588.70 g/mol
LogP0.20
Rot. Bonds8

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (PubChem CID 139758055) has the molecular formula C23H24N8O5S3 and a molecular weight of 588.70 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

Molecular Properties

Compound Name(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
PubChem CID139758055
Molecular FormulaC23H24N8O5S3
Molecular Weight588.70 g/mol
Exact Mass588.10
IUPAC Name(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
SMILESCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)S)=C([C@H]3CN[C@H](C(=O)Nc4cccnc4)C3)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C23H24N8O5S3/c1-36-30-15(14-9-39-23(24)28-14)19(33)29-16-20(34)31-17(22(35)37)12(8-38-21(16)31)10-5-13(26-6-10)18(32)27-11-3-2-4-25-7-11/h2-4,7,9-10,13,16,21,26H,5-6,8H2,1H3,(H2,24,28)(H,27,32)(H,29,33)(H,35,37)/t10-,13+,16-,21-/m1/s1
InChIKeyDCLNAVBVIKXOOL-ZDDLIGRPSA-N
XLogP0.20
TPSA181.00 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-oxopyrrolidin-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid;hydrochloride
CID 139758039
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54322689
sodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173075033
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5-oxooxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54262782
sodium (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 131718575
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-methoxycarbonylcyclopropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88600059
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139754396
7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14442445
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54072858
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87875918
(6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88663121
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide
CID 144731037

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (CID 139758055) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.
What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)S)=C([C@H]3CN[C@H](C(=O)Nc4cccnc4)C3)CS[C@H]12)c1csc(N)n1.
What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
The InChIKey is DCLNAVBVIKXOOL-ZDDLIGRPSA-N. The full InChI is InChI=1S/C23H24N8O5S3/c1-36-30-15(14-9-39-23(24)28-14)19(33)29-16-20(34)31-17(22(35)37)12(8-38-21(16)31)10-5-13(26-6-10)18(32)27-11-3-2-4-25-7-11/h2-4,7,9-10,13,16,21,26H,5-6,8H2,1H3,(H2,24,28)(H,27,32)(H,29,33)(H,35,37)/t10-,13+,16-,21-/m1/s1.
What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid has a molecular weight of 588.70 g/mol, XLogP of 0.20, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3S,5S)-5-(pyridin-3-ylcarbamoyl)pyrrolidin-3-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is sourced from PubChem (CID 139758055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).