(1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid

C15H15N5O7S2 — CID 15117598

IUPAC(1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
SMILESCO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC[C@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1
InChIInChI=1S/C15H15N5O7S2/c1-26-19-8(6-4-29-14(16)17-6)10(22)18-9-11(23)20-12(9)28-3-5-2-7(21)27-15(5,20)13(24)25/h4-5,9,12H,2-3H2,1H3,(H2,16,17)(H,18,22)(H,24,25)/b19-8-/t5-,9-,12-,15-/m1/s1
InChIKeyWCUAPZALSFCGSY-XESSWBAQSA-N
MW441.45 g/mol
LogP-1.18
Rot. Bonds5

About (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid

(1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (PubChem CID 15117598) has the molecular formula C15H15N5O7S2 and a molecular weight of 441.45 g/mol. Its IUPAC name is (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
PubChem CID15117598
Molecular FormulaC15H15N5O7S2
Molecular Weight441.45 g/mol
Exact Mass441.04
IUPAC Name(1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
SMILESCO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC[C@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1
InChIInChI=1S/C15H15N5O7S2/c1-26-19-8(6-4-29-14(16)17-6)10(22)18-9-11(23)20-12(9)28-3-5-2-7(21)27-15(5,20)13(24)25/h4-5,9,12H,2-3H2,1H3,(H2,16,17)(H,18,22)(H,24,25)/b19-8-/t5-,9-,12-,15-/m1/s1
InChIKeyWCUAPZALSFCGSY-XESSWBAQSA-N
XLogP-1.18
TPSA173.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid with MolForge

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Related Compounds

sodium (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 23700647
sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 23700634
(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 140883357
(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 140883365
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 172943888
4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 142395154
(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 134485593
(1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid
CID 57075954
3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 135193922
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
(1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 135196912
sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23706127

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?
The IUPAC name of (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (CID 15117598) is (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC[C@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1.
What is the InChIKey of (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?
The InChIKey is WCUAPZALSFCGSY-XESSWBAQSA-N. The full InChI is InChI=1S/C15H15N5O7S2/c1-26-19-8(6-4-29-14(16)17-6)10(22)18-9-11(23)20-12(9)28-3-5-2-7(21)27-15(5,20)13(24)25/h4-5,9,12H,2-3H2,1H3,(H2,16,17)(H,18,22)(H,24,25)/b19-8-/t5-,9-,12-,15-/m1/s1.
What are the key properties of (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?
(1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid has a molecular weight of 441.45 g/mol, XLogP of -1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is sourced from PubChem (CID 15117598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).