(6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H12ClN5O5S2 — CID 54088146

IUPAC(6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC#CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1nc(N)sc1Cl
InChIInChI=1S/C15H12ClN5O5S2/c1-2-4-26-20-8(7-10(16)28-15(17)19-7)11(22)18-9-12(23)21-6(14(24)25)3-5-27-13(9)21/h1,3,9,13H,4-5H2,(H2,17,19)(H,18,22)(H,24,25)/t9?,13-/m0/s1
InChIKeyMRYCSPWWUQBVDN-NCWAPJAISA-N
MW441.88 g/mol
LogP0.10
Rot. Bonds6

About (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54088146) has the molecular formula C15H12ClN5O5S2 and a molecular weight of 441.88 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54088146
Molecular FormulaC15H12ClN5O5S2
Molecular Weight441.88 g/mol
Exact Mass441.00
IUPAC Name(6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC#CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1nc(N)sc1Cl
InChIInChI=1S/C15H12ClN5O5S2/c1-2-4-26-20-8(7-10(16)28-15(17)19-7)11(22)18-9-12(23)21-6(14(24)25)3-5-27-13(9)21/h1,3,9,13H,4-5H2,(H2,17,19)(H,18,22)(H,24,25)/t9?,13-/m0/s1
InChIKeyMRYCSPWWUQBVDN-NCWAPJAISA-N
XLogP0.10
TPSA147.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88615772
7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23053289
(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54280580
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712466
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54526639
(6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54010365
(6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88616010
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712321
(6R)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712327
(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88719386
7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91615594
(6S)-7-[[2-(3-aminopropoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54118767

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54088146) is (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C#CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1nc(N)sc1Cl.
What is the InChIKey of (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MRYCSPWWUQBVDN-NCWAPJAISA-N. The full InChI is InChI=1S/C15H12ClN5O5S2/c1-2-4-26-20-8(7-10(16)28-15(17)19-7)11(22)18-9-12(23)21-6(14(24)25)3-5-27-13(9)21/h1,3,9,13H,4-5H2,(H2,17,19)(H,18,22)(H,24,25)/t9?,13-/m0/s1.
What are the key properties of (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 441.88 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54088146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).