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

C18H15N9O4S3 — CID 139650250

IUPAC(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,2,4]triazolo[1,5-a]pyrimidin-5-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(c3ccn4ncnc4n3)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C18H15N9O4S3/c1-31-25-10(9-5-34-17(19)22-9)13(28)24-11-14(29)27-12(16(30)32)7(4-33-15(11)27)8-2-3-26-18(23-8)20-6-21-26/h2-3,5-6,11,15H,4H2,1H3,(H2,19,22)(H,24,28)(H,30,32)/t11-,15-/m1/s1
InChIKeyLMCFKWKHMHLJMF-IAQYHMDHSA-N
MW517.58 g/mol
LogP-0.22
Rot. Bonds6

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,2,4]triazolo[1,5-a]pyrimidin-5-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-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (PubChem CID 139650250) has the molecular formula C18H15N9O4S3 and a molecular weight of 517.58 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,2,4]triazolo[1,5-a]pyrimidin-5-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-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
PubChem CID139650250
Molecular FormulaC18H15N9O4S3
Molecular Weight517.58 g/mol
Exact Mass517.04
IUPAC Name(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,2,4]triazolo[1,5-a]pyrimidin-5-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(c3ccn4ncnc4n3)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C18H15N9O4S3/c1-31-25-10(9-5-34-17(19)22-9)13(28)24-11-14(29)27-12(16(30)32)7(4-33-15(11)27)8-2-3-26-18(23-8)20-6-21-26/h2-3,5-6,11,15H,4H2,1H3,(H2,19,22)(H,24,28)(H,30,32)/t11-,15-/m1/s1
InChIKeyLMCFKWKHMHLJMF-IAQYHMDHSA-N
XLogP-0.22
TPSA170.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid with MolForge

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Related Compounds

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
CID 139780333
(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
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)-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
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131717671
(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
(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
(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
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57282379
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54525688
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10938930

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-([1,2,4]triazolo[1,5-a]pyrimidin-5-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-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (CID 139650250) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,2,4]triazolo[1,5-a]pyrimidin-5-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-([1,2,4]triazolo[1,5-a]pyrimidin-5-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-([1,2,4]triazolo[1,5-a]pyrimidin-5-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(c3ccn4ncnc4n3)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-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
The InChIKey is LMCFKWKHMHLJMF-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H15N9O4S3/c1-31-25-10(9-5-34-17(19)22-9)13(28)24-11-14(29)27-12(16(30)32)7(4-33-15(11)27)8-2-3-26-18(23-8)20-6-21-26/h2-3,5-6,11,15H,4H2,1H3,(H2,19,22)(H,24,28)(H,30,32)/t11-,15-/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-([1,2,4]triazolo[1,5-a]pyrimidin-5-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-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid has a molecular weight of 517.58 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 13 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-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is sourced from PubChem (CID 139650250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).