(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

C23H22N6O6S3 — CID 57066798

IUPAC(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
SMILESCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(SC=Cc3cccnc3)CS[C@@H]12)c1csc(NC=O)n1
InChIInChI=1S/C23H22N6O6S3/c1-2-7-35-28-16(14-10-38-23(26-14)25-12-30)19(31)27-17-20(32)29-18(22(33)34)15(11-37-21(17)29)36-8-5-13-4-3-6-24-9-13/h3-6,8-10,12,17,21H,2,7,11H2,1H3,(H,27,31)(H,33,34)(H,25,26,30)/t17?,21-/m0/s1
InChIKeyBNYIBQHCUSYVBM-LFABVHOISA-N
MW574.67 g/mol
LogP2.34
Rot. Bonds12

About (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

(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 (PubChem CID 57066798) has the molecular formula C23H22N6O6S3 and a molecular weight of 574.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57066798
Molecular FormulaC23H22N6O6S3
Molecular Weight574.67 g/mol
Exact Mass574.08
IUPAC Name(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
SMILESCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(SC=Cc3cccnc3)CS[C@@H]12)c1csc(NC=O)n1
InChIInChI=1S/C23H22N6O6S3/c1-2-7-35-28-16(14-10-38-23(26-14)25-12-30)19(31)27-17-20(32)29-18(22(33)34)15(11-37-21(17)29)36-8-5-13-4-3-6-24-9-13/h3-6,8-10,12,17,21H,2,7,11H2,1H3,(H,27,31)(H,33,34)(H,25,26,30)/t17?,21-/m0/s1
InChIKeyBNYIBQHCUSYVBM-LFABVHOISA-N
XLogP2.34
TPSA163.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88528545
(6S,7R)-7-[[2-cyclopropyloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57046448
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54445982
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88528586
(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-propylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57137099
benzhydryl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131714952
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712380
(6R,7R)-7-[[(2Z)-2-cyclopropyloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88502814
(6S)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56620023
(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)-7-[[(2Z)-2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88723213
(6R)-7-[[2-(2-ethoxyethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154410334

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(SC=Cc3cccnc3)CS[C@@H]12)c1csc(NC=O)n1.
What is the InChIKey of (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?
The InChIKey is BNYIBQHCUSYVBM-LFABVHOISA-N. The full InChI is InChI=1S/C23H22N6O6S3/c1-2-7-35-28-16(14-10-38-23(26-14)25-12-30)19(31)27-17-20(32)29-18(22(33)34)15(11-37-21(17)29)36-8-5-13-4-3-6-24-9-13/h3-6,8-10,12,17,21H,2,7,11H2,1H3,(H,27,31)(H,33,34)(H,25,26,30)/t17?,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 574.67 g/mol, XLogP of 2.34, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57066798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).