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

C19H21N3O6S2 — CID 90908552

IUPAC(4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC=Cc3nc(C(=O)N4CC(O)C4)cs3)[C@H](C)[C@H]12
InChIInChI=1S/C19H21N3O6S2/c1-8-14-13(9(2)23)18(26)22(14)15(19(27)28)16(8)29-4-3-12-20-11(7-30-12)17(25)21-5-10(24)6-21/h3-4,7-10,13-14,23-24H,5-6H2,1-2H3,(H,27,28)/t8-,9-,13-,14-/m1/s1
InChIKeyQBOJZQKPKTVOCG-HFOBELJZSA-N
MW451.53 g/mol
LogP0.82
Rot. Bonds6

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

(4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 90908552) has the molecular formula C19H21N3O6S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is (4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID90908552
Molecular FormulaC19H21N3O6S2
Molecular Weight451.53 g/mol
Exact Mass451.09
IUPAC Name(4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC=Cc3nc(C(=O)N4CC(O)C4)cs3)[C@H](C)[C@H]12
InChIInChI=1S/C19H21N3O6S2/c1-8-14-13(9(2)23)18(26)22(14)15(19(27)28)16(8)29-4-3-12-20-11(7-30-12)17(25)21-5-10(24)6-21/h3-4,7-10,13-14,23-24H,5-6H2,1-2H3,(H,27,28)/t8-,9-,13-,14-/m1/s1
InChIKeyQBOJZQKPKTVOCG-HFOBELJZSA-N
XLogP0.82
TPSA131.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-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)-3-[(Z)-2-[4-(3-cyanoazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68600769
(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
(4R,5S,6S)-3-[2-[4-(cyanomethyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 91398113
(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
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 69468893
(4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58595164
(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(piperazine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10097231
(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)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10162489
(4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10276330
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 90908552) is (4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC=Cc3nc(C(=O)N4CC(O)C4)cs3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is QBOJZQKPKTVOCG-HFOBELJZSA-N. The full InChI is InChI=1S/C19H21N3O6S2/c1-8-14-13(9(2)23)18(26)22(14)15(19(27)28)16(8)29-4-3-12-20-11(7-30-12)17(25)21-5-10(24)6-21/h3-4,7-10,13-14,23-24H,5-6H2,1-2H3,(H,27,28)/t8-,9-,13-,14-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 451.53 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[2-[4-(3-hydroxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 90908552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).