(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

C17H19ClN6O5S3 — CID 139758039

IUPAC(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
SMILESCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)S)=C(C3CCNC3=O)CS[C@H]12)c1csc(N)n1.Cl
InChIInChI=1S/C17H18N6O5S3.ClH/c1-28-22-9(8-5-31-17(18)20-8)13(25)21-10-14(26)23-11(16(27)29)7(4-30-15(10)23)6-2-3-19-12(6)24;/h5-6,10,15H,2-4H2,1H3,(H2,18,20)(H,19,24)(H,21,25)(H,27,29);1H/t6?,10-,15-;/m1./s1
InChIKeyUQYBREGSURDNIU-YGTICTKUSA-N
MW519.03 g/mol
LogP-0.26
Rot. Bonds6

About (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

(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 (PubChem CID 139758039) has the molecular formula C17H19ClN6O5S3 and a molecular weight of 519.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139758039
Molecular FormulaC17H19ClN6O5S3
Molecular Weight519.03 g/mol
Exact Mass518.03
IUPAC Name(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
SMILESCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)S)=C(C3CCNC3=O)CS[C@H]12)c1csc(N)n1.Cl
InChIInChI=1S/C17H18N6O5S3.ClH/c1-28-22-9(8-5-31-17(18)20-8)13(25)21-10-14(26)23-11(16(27)29)7(4-30-15(10)23)6-2-3-19-12(6)24;/h5-6,10,15H,2-4H2,1H3,(H2,18,20)(H,19,24)(H,21,25)(H,27,29);1H/t6?,10-,15-;/m1./s1
InChIKeyUQYBREGSURDNIU-YGTICTKUSA-N
XLogP-0.26
TPSA156.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.03
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

(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
(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
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-[(2-oxopyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57282379
(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
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10367354
aluminum;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trichloride
CID 173368901
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 131713147
(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

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-(2-oxopyrrolidin-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid;hydrochloride?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)S)=C(C3CCNC3=O)CS[C@H]12)c1csc(N)n1.Cl.
What is the InChIKey of (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?
The InChIKey is UQYBREGSURDNIU-YGTICTKUSA-N. The full InChI is InChI=1S/C17H18N6O5S3.ClH/c1-28-22-9(8-5-31-17(18)20-8)13(25)21-10-14(26)23-11(16(27)29)7(4-30-15(10)23)6-2-3-19-12(6)24;/h5-6,10,15H,2-4H2,1H3,(H2,18,20)(H,19,24)(H,21,25)(H,27,29);1H/t6?,10-,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-(2-oxopyrrolidin-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid;hydrochloride?
(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 has a molecular weight of 519.03 g/mol, XLogP of -0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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-(2-oxopyrrolidin-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid;hydrochloride is sourced from PubChem (CID 139758039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).