(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H24N2O6S2 — CID 90872077

IUPAC(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOCCOCc1ncsc1C=CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C
InChIInChI=1S/C19H24N2O6S2/c1-10-15-14(11(2)22)18(23)21(15)16(19(24)25)17(10)28-7-4-13-12(20-9-29-13)8-27-6-5-26-3/h4,7,9-11,14-15,22H,5-6,8H2,1-3H3,(H,24,25)/t10-,11-,14-,15-/m1/s1
InChIKeyMBVHHUNKZXNUCA-YIKOMLBNSA-N
MW440.54 g/mol
LogP2.16
Rot. Bonds10

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 90872077) has the molecular formula C19H24N2O6S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID90872077
Molecular FormulaC19H24N2O6S2
Molecular Weight440.54 g/mol
Exact Mass440.11
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOCCOCc1ncsc1C=CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C
InChIInChI=1S/C19H24N2O6S2/c1-10-15-14(11(2)22)18(23)21(15)16(19(24)25)17(10)28-7-4-13-12(20-9-29-13)8-27-6-5-26-3/h4,7,9-11,14-15,22H,5-6,8H2,1-3H3,(H,24,25)/t10-,11-,14-,15-/m1/s1
InChIKeyMBVHHUNKZXNUCA-YIKOMLBNSA-N
XLogP2.16
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(3-hydroxypropoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 91291231
(4R,5S,6S)-3-[2-[4-(cyanomethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90911108
(4R,5S,6S)-3-[(Z)-2-[4-(cyanomethylcarbamoyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11999821
methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 69469605
(4R,5S,6S)-3-[2-[4-(azetidine-1-carbonyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 91478886
1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131727999
3-methylbutoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 69466646
propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 90903656
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 131728010
pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91404556
1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131728004
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90949043

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 90872077) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COCCOCc1ncsc1C=CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.
What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MBVHHUNKZXNUCA-YIKOMLBNSA-N. The full InChI is InChI=1S/C19H24N2O6S2/c1-10-15-14(11(2)22)18(23)21(15)16(19(24)25)17(10)28-7-4-13-12(20-9-29-13)8-27-6-5-26-3/h4,7,9-11,14-15,22H,5-6,8H2,1-3H3,(H,24,25)/t10-,11-,14-,15-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 440.54 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 90872077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).