(4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H16ClF3N6O8S2 — CID 131712486

IUPAC(4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=CNc1nc(C(=NOCC(F)(F)F)C(=O)NC2C(=O)N3C(C(=O)OCc4ccc([N+](=O)[O-])cc4)=C(Cl)CS[C@H]23)cs1
InChIInChI=1S/C22H16ClF3N6O8S2/c23-12-6-41-19-15(18(35)31(19)16(12)20(36)39-5-10-1-3-11(4-2-10)32(37)38)29-17(34)14(30-40-8-22(24,25)26)13-7-42-21(28-13)27-9-33/h1-4,7,9,15,19H,5-6,8H2,(H,29,34)(H,27,28,33)/t15?,19-/m1/s1
InChIKeyJTAINDUMZOYKLK-XCWJXAQQSA-N
MW648.99 g/mol
LogP2.50
Rot. Bonds11

About (4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131712486) has the molecular formula C22H16ClF3N6O8S2 and a molecular weight of 648.99 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID131712486
Molecular FormulaC22H16ClF3N6O8S2
Molecular Weight648.99 g/mol
Exact Mass648.01
IUPAC Name(4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=CNc1nc(C(=NOCC(F)(F)F)C(=O)NC2C(=O)N3C(C(=O)OCc4ccc([N+](=O)[O-])cc4)=C(Cl)CS[C@H]23)cs1
InChIInChI=1S/C22H16ClF3N6O8S2/c23-12-6-41-19-15(18(35)31(19)16(12)20(36)39-5-10-1-3-11(4-2-10)32(37)38)29-17(34)14(30-40-8-22(24,25)26)13-7-42-21(28-13)27-9-33/h1-4,7,9,15,19H,5-6,8H2,(H,29,34)(H,27,28,33)/t15?,19-/m1/s1
InChIKeyJTAINDUMZOYKLK-XCWJXAQQSA-N
XLogP2.50
TPSA182.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.99
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88754526
(4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131712336
(4-nitrophenyl)methyl (6S)-3-chloro-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-carboxylate
CID 54496139
(4-nitrophenyl)methyl (6S)-7-[[2-(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-carboxylate
CID 54428279
(4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
CID 173416124
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88607980
(4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154411180
(6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131715922
(4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88615978
(4-nitrophenyl)methyl (6S)-7-[[(2Z)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88752507
(6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712346
(6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173359374

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131712486) is (4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CNc1nc(C(=NOCC(F)(F)F)C(=O)NC2C(=O)N3C(C(=O)OCc4ccc([N+](=O)[O-])cc4)=C(Cl)CS[C@H]23)cs1.
What is the InChIKey of (4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is JTAINDUMZOYKLK-XCWJXAQQSA-N. The full InChI is InChI=1S/C22H16ClF3N6O8S2/c23-12-6-41-19-15(18(35)31(19)16(12)20(36)39-5-10-1-3-11(4-2-10)32(37)38)29-17(34)14(30-40-8-22(24,25)26)13-7-42-21(28-13)27-9-33/h1-4,7,9,15,19H,5-6,8H2,(H,29,34)(H,27,28,33)/t15?,19-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 648.99 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6R)-3-chloro-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131712486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).