(5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid

C16H17ClN2O8S — CID 22850847

IUPAC(5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
SMILESO=C(CCl)N[C@H]1COC(=O)c2cc(O)cc(O)c2CSC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C16H17ClN2O8S/c17-3-13(22)18-10-4-27-16(26)8-1-7(20)2-12(21)9(8)5-28-6-11(15(24)25)19-14(10)23/h1-2,10-11,20-21H,3-6H2,(H,18,22)(H,19,23)(H,24,25)/t10-,11-/m0/s1
InChIKeyTTZBSWBOOUMTRX-QWRGUYRKSA-N
MW432.84 g/mol
LogP-0.21
Rot. Bonds3

About (5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid

(5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid (PubChem CID 22850847) has the molecular formula C16H17ClN2O8S and a molecular weight of 432.84 g/mol. Its IUPAC name is (5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid.

Molecular Properties

Compound Name(5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
PubChem CID22850847
Molecular FormulaC16H17ClN2O8S
Molecular Weight432.84 g/mol
Exact Mass432.04
IUPAC Name(5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
SMILESO=C(CCl)N[C@H]1COC(=O)c2cc(O)cc(O)c2CSC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C16H17ClN2O8S/c17-3-13(22)18-10-4-27-16(26)8-1-7(20)2-12(21)9(8)5-28-6-11(15(24)25)19-14(10)23/h1-2,10-11,20-21H,3-6H2,(H,18,22)(H,19,23)(H,24,25)/t10-,11-/m0/s1
InChIKeyTTZBSWBOOUMTRX-QWRGUYRKSA-N
XLogP-0.21
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The IUPAC name of (5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid (CID 22850847) is (5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid.
What is the SMILES notation for (5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The canonical SMILES for (5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid is O=C(CCl)N[C@H]1COC(=O)c2cc(O)cc(O)c2CSC[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The InChIKey is TTZBSWBOOUMTRX-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H17ClN2O8S/c17-3-13(22)18-10-4-27-16(26)8-1-7(20)2-12(21)9(8)5-28-6-11(15(24)25)19-14(10)23/h1-2,10-11,20-21H,3-6H2,(H,18,22)(H,19,23)(H,24,25)/t10-,11-/m0/s1.
What are the key properties of (5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
(5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid has a molecular weight of 432.84 g/mol, XLogP of -0.21, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid is sourced from PubChem (CID 22850847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).