6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H16N2O4S3 — CID 22436323

IUPAC6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC(O)C1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccccc4)cs3)SC12
InChIInChI=1S/C18H16N2O4S3/c1-2-11(21)12-14(22)20-13(16(23)24)17(26-15(12)20)27-18-19-10(8-25-18)9-6-4-3-5-7-9/h3-8,11-12,15,21H,2H2,1H3,(H,23,24)
InChIKeyOMMLDBUOHBSKAJ-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.46
Rot. Bonds6

About 6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22436323) has the molecular formula C18H16N2O4S3 and a molecular weight of 420.54 g/mol. Its IUPAC name is 6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22436323
Molecular FormulaC18H16N2O4S3
Molecular Weight420.54 g/mol
Exact Mass420.03
IUPAC Name6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC(O)C1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccccc4)cs3)SC12
InChIInChI=1S/C18H16N2O4S3/c1-2-11(21)12-14(22)20-13(16(23)24)17(26-15(12)20)27-18-19-10(8-25-18)9-6-4-3-5-7-9/h3-8,11-12,15,21H,2H2,1H3,(H,23,24)
InChIKeyOMMLDBUOHBSKAJ-UHFFFAOYSA-N
XLogP3.46
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59980470
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-(3-oxo-3-phenylpropyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70021022
(5R,6S)-3-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22825676
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59980391
6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 74996300
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59980306
(6S)-6-(1-hydroxyethyl)-7-oxo-3-propylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174229495
(5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88699189
[3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium
CID 88503474
(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 59980382
7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 20798899
N,N-diethyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3401404

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22436323) is 6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCC(O)C1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccccc4)cs3)SC12.
What is the InChIKey of 6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is OMMLDBUOHBSKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S3/c1-2-11(21)12-14(22)20-13(16(23)24)17(26-15(12)20)27-18-19-10(8-25-18)9-6-4-3-5-7-9/h3-8,11-12,15,21H,2H2,1H3,(H,23,24).
What are the key properties of 6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 420.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22436323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).