(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

C23H20ClN6O8S2- — CID 131715922

IUPAC(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
SMILESCCCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(Cl)C(Cc3ccc([N+](=O)[O-])cc3)S[C@H]12)c1csc(NC=O)n1
InChIInChI=1S/C23H21ClN6O8S2/c1-2-7-38-28-16(13-9-39-23(26-13)25-10-31)19(32)27-17-20(33)29-18(22(34)35)15(24)14(40-21(17)29)8-11-3-5-12(6-4-11)30(36)37/h3-6,9-10,14,17,21H,2,7-8H2,1H3,(H,27,32)(H,34,35)(H,25,26,31)/p-1/t14?,17?,21-/m1/s1
InChIKeyQOMPKNQCRUNFET-KDDGLUCOSA-M
MW608.03 g/mol
LogP0.96
Rot. Bonds12

About (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

(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 (PubChem CID 131715922) has the molecular formula C23H20ClN6O8S2- and a molecular weight of 608.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131715922
Molecular FormulaC23H20ClN6O8S2-
Molecular Weight608.03 g/mol
Exact Mass607.05
IUPAC Name(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
SMILESCCCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(Cl)C(Cc3ccc([N+](=O)[O-])cc3)S[C@H]12)c1csc(NC=O)n1
InChIInChI=1S/C23H21ClN6O8S2/c1-2-7-38-28-16(13-9-39-23(26-13)25-10-31)19(32)27-17-20(33)29-18(22(34)35)15(24)14(40-21(17)29)8-11-3-5-12(6-4-11)30(36)37/h3-6,9-10,14,17,21H,2,7-8H2,1H3,(H,27,32)(H,34,35)(H,25,26,31)/p-1/t14?,17?,21-/m1/s1
InChIKeyQOMPKNQCRUNFET-KDDGLUCOSA-M
XLogP0.96
TPSA196.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.03
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-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
(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 (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 (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
(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57066798
(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
(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
(6S)-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 57128342
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173389501
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712548
(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88690485

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(Cl)C(Cc3ccc([N+](=O)[O-])cc3)S[C@H]12)c1csc(NC=O)n1.
What is the InChIKey of (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?
The InChIKey is QOMPKNQCRUNFET-KDDGLUCOSA-M. The full InChI is InChI=1S/C23H21ClN6O8S2/c1-2-7-38-28-16(13-9-39-23(26-13)25-10-31)19(32)27-17-20(33)29-18(22(34)35)15(24)14(40-21(17)29)8-11-3-5-12(6-4-11)30(36)37/h3-6,9-10,14,17,21H,2,7-8H2,1H3,(H,27,32)(H,34,35)(H,25,26,31)/p-1/t14?,17?,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 608.03 g/mol, XLogP of 0.96, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131715922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).