(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H20N6O5S2 — CID 88641157

IUPAC(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/N=C(\C(=O)Nc1ccc2c(c1)CN[C+]=C2)c1csc(N)n1.O=C([O-])C1=CCS[C@H]2CC(=O)N12
InChIInChI=1S/C15H13N5O2S.C7H7NO3S/c1-22-20-13(12-8-23-15(16)19-12)14(21)18-11-3-2-9-4-5-17-7-10(9)6-11;9-5-3-6-8(5)4(7(10)11)1-2-12-6/h2-4,6,8H,7H2,1H3,(H3-,16,17,18,19,20,21);1,6H,2-3H2,(H,10,11)/t;6-/m.0/s1
InChIKeyJIVWPROEIWLPTN-ZCMDIHMWSA-N
MW512.57 g/mol
LogP0.52
Rot. Bonds5

About (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88641157) has the molecular formula C22H20N6O5S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88641157
Molecular FormulaC22H20N6O5S2
Molecular Weight512.57 g/mol
Exact Mass512.09
IUPAC Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/N=C(\C(=O)Nc1ccc2c(c1)CN[C+]=C2)c1csc(N)n1.O=C([O-])C1=CCS[C@H]2CC(=O)N12
InChIInChI=1S/C15H13N5O2S.C7H7NO3S/c1-22-20-13(12-8-23-15(16)19-12)14(21)18-11-3-2-9-4-5-17-7-10(9)6-11;9-5-3-6-8(5)4(7(10)11)1-2-12-6/h2-4,6,8H,7H2,1H3,(H3-,16,17,18,19,20,21);1,6H,2-3H2,(H,10,11)/t;6-/m.0/s1
InChIKeyJIVWPROEIWLPTN-ZCMDIHMWSA-N
XLogP0.52
TPSA162.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

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
(6R,7R)-7-[[(2Z)-2-[2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172934879
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[3-(carbamoylamino)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88693546
ethyl (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 139906160
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (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 88712596
1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[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 154417898
(6S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88708626
1-propan-2-yloxycarbonyloxyethyl (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;hydrochloride
CID 88712691
1,3-di(propan-2-yloxy)propan-2-yl (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 88712496
(4R,6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57300066
tetradecanoyloxymethyl 7-[[(2E)-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 13038782
2,3-dimethylpentanoyloxymethyl (6S)-7-[[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;hydrochloride
CID 88712591

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88641157) is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)Nc1ccc2c(c1)CN[C+]=C2)c1csc(N)n1.O=C([O-])C1=CCS[C@H]2CC(=O)N12.
What is the InChIKey of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is JIVWPROEIWLPTN-ZCMDIHMWSA-N. The full InChI is InChI=1S/C15H13N5O2S.C7H7NO3S/c1-22-20-13(12-8-23-15(16)19-12)14(21)18-11-3-2-9-4-5-17-7-10(9)6-11;9-5-3-6-8(5)4(7(10)11)1-2-12-6/h2-4,6,8H,7H2,1H3,(H3-,16,17,18,19,20,21);1,6H,2-3H2,(H,10,11)/t;6-/m.0/s1.
What are the key properties of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 512.57 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-isoquinolin-3-ylium-7-yl)-2-methoxyiminoacetamide;(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88641157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).