(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

C17H16N2O4S4 — CID 22825676

IUPAC(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
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCSc3nc4ccccc4s3)S[C@H]12
InChIInChI=1S/C17H16N2O4S4/c1-8(20)11-13(21)19-12(15(22)23)16(27-14(11)19)24-6-7-25-17-18-9-4-2-3-5-10(9)26-17/h2-5,8,11,14,20H,6-7H2,1H3,(H,22,23)/t8?,11-,14+/m0/s1
InChIKeyVTZHNPCLSXYCGD-DUIVEVBLSA-N
MW440.59 g/mol
LogP3.29
Rot. Bonds7

About (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

(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 (PubChem CID 22825676) has the molecular formula C17H16N2O4S4 and a molecular weight of 440.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22825676
Molecular FormulaC17H16N2O4S4
Molecular Weight440.59 g/mol
Exact Mass440.00
IUPAC Name(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
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCSc3nc4ccccc4s3)S[C@H]12
InChIInChI=1S/C17H16N2O4S4/c1-8(20)11-13(21)19-12(15(22)23)16(27-14(11)19)24-6-7-25-17-18-9-4-2-3-5-10(9)26-17/h2-5,8,11,14,20H,6-7H2,1H3,(H,22,23)/t8?,11-,14+/m0/s1
InChIKeyVTZHNPCLSXYCGD-DUIVEVBLSA-N
XLogP3.29
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(5R,6S)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154731762
(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
(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 123842354
(5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88699529
(5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 175683528
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
(5R,6S)-3-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70577702
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
(6R,7R)-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67687173
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54316396

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCSc3nc4ccccc4s3)S[C@H]12.
What is the InChIKey of (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?
The InChIKey is VTZHNPCLSXYCGD-DUIVEVBLSA-N. The full InChI is InChI=1S/C17H16N2O4S4/c1-8(20)11-13(21)19-12(15(22)23)16(27-14(11)19)24-6-7-25-17-18-9-4-2-3-5-10(9)26-17/h2-5,8,11,14,20H,6-7H2,1H3,(H,22,23)/t8?,11-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.59 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22825676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).