(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H13N5O5S2 — CID 172945905

IUPAC(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\O)c3nsc(N)n3)[C@H]2SC1
InChIInChI=1S/C14H13N5O5S2/c1-2-5-4-25-12-6(11(21)19(12)9(5)13(22)23)3-7(20)8(17-24)10-16-14(15)26-18-10/h2,6,12,24H,1,3-4H2,(H,22,23)(H2,15,16,18)/b17-8+/t6-,12-/m1/s1
InChIKeyRZCFYJKTZAPWBD-UJHSEVDWSA-N
MW395.42 g/mol
LogP0.31
Rot. Bonds6

About (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172945905) has the molecular formula C14H13N5O5S2 and a molecular weight of 395.42 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID172945905
Molecular FormulaC14H13N5O5S2
Molecular Weight395.42 g/mol
Exact Mass395.04
IUPAC Name(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\O)c3nsc(N)n3)[C@H]2SC1
InChIInChI=1S/C14H13N5O5S2/c1-2-5-4-25-12-6(11(21)19(12)9(5)13(22)23)3-7(20)8(17-24)10-16-14(15)26-18-10/h2,6,12,24H,1,3-4H2,(H,22,23)(H2,15,16,18)/b17-8+/t6-,12-/m1/s1
InChIKeyRZCFYJKTZAPWBD-UJHSEVDWSA-N
XLogP0.31
TPSA159.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172973065
(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172956746
(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
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
(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
(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-chloroethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88687203
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830
(7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172935062
(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57019905
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
(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-hydroxyprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139702013

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172945905) is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\O)c3nsc(N)n3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is RZCFYJKTZAPWBD-UJHSEVDWSA-N. The full InChI is InChI=1S/C14H13N5O5S2/c1-2-5-4-25-12-6(11(21)19(12)9(5)13(22)23)3-7(20)8(17-24)10-16-14(15)26-18-10/h2,6,12,24H,1,3-4H2,(H,22,23)(H2,15,16,18)/b17-8+/t6-,12-/m1/s1.
What are the key properties of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-hydroxyimino-2-oxopropyl]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172945905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).