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

C17H18N6O4S3 — CID 139757500

IUPAC(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
SMILESNc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)S)=C(C=C4CCNC4)CS[C@H]23)cs1
InChIInChI=1S/C17H18N6O4S3/c18-17-20-9(6-30-17)10(22-27)13(24)21-11-14(25)23-12(16(26)28)8(5-29-15(11)23)3-7-1-2-19-4-7/h3,6,11,15,19,27H,1-2,4-5H2,(H2,18,20)(H,21,24)(H,26,28)/b7-3?,22-10-/t11?,15-/m1/s1
InChIKeyPJSXBKJXJXLRNN-JOCLLMAKSA-N
MW466.57 g/mol
LogP-0.07
Rot. Bonds5

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

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (PubChem CID 139757500) has the molecular formula C17H18N6O4S3 and a molecular weight of 466.57 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

Molecular Properties

Compound Name(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
PubChem CID139757500
Molecular FormulaC17H18N6O4S3
Molecular Weight466.57 g/mol
Exact Mass466.06
IUPAC Name(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
SMILESNc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)S)=C(C=C4CCNC4)CS[C@H]23)cs1
InChIInChI=1S/C17H18N6O4S3/c18-17-20-9(6-30-17)10(22-27)13(24)21-11-14(25)23-12(16(26)28)8(5-29-15(11)23)3-7-1-2-19-4-7/h3,6,11,15,19,27H,1-2,4-5H2,(H2,18,20)(H,21,24)(H,26,28)/b7-3?,22-10-/t11?,15-/m1/s1
InChIKeyPJSXBKJXJXLRNN-JOCLLMAKSA-N
XLogP-0.07
TPSA150.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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'}

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Related Compounds

potassium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron
CID 173073462
potassium;7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane
CID 172956086
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87506936
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131714458
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 88603400
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 20843438
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88607984
potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate
CID 173491231
phosphono (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87286308
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;azane;phosphoric acid
CID 173049396
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 72739762
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173264951

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (CID 139757500) is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.
What is the SMILES notation for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)S)=C(C=C4CCNC4)CS[C@H]23)cs1.
What is the InChIKey of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
The InChIKey is PJSXBKJXJXLRNN-JOCLLMAKSA-N. The full InChI is InChI=1S/C17H18N6O4S3/c18-17-20-9(6-30-17)10(22-27)13(24)21-11-14(25)23-12(16(26)28)8(5-29-15(11)23)3-7-1-2-19-4-7/h3,6,11,15,19,27H,1-2,4-5H2,(H2,18,20)(H,21,24)(H,26,28)/b7-3?,22-10-/t11?,15-/m1/s1.
What are the key properties of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid has a molecular weight of 466.57 g/mol, XLogP of -0.07, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is sourced from PubChem (CID 139757500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).