(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H16N4O4S — CID 57100333

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=Cc1cn(C)nn1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C14H16N4O4S/c1-6(4-8-5-17(3)16-15-8)11-10(14(21)22)18-12(20)9(7(2)19)13(18)23-11/h4-5,7,9,13,19H,1-3H3,(H,21,22)/t7-,9+,13-/m1/s1
InChIKeyBAPZGDJATPINIV-BZTNIEFMSA-N
MW336.37 g/mol
LogP0.43
Rot. Bonds4

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57100333) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57100333
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=Cc1cn(C)nn1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C14H16N4O4S/c1-6(4-8-5-17(3)16-15-8)11-10(14(21)22)18-12(20)9(7(2)19)13(18)23-11/h4-5,7,9,13,19H,1-3H3,(H,21,22)/t7-,9+,13-/m1/s1
InChIKeyBAPZGDJATPINIV-BZTNIEFMSA-N
XLogP0.43
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(triazol-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70457879
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14722173
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
(5S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22856656
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88648526
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70409465
(5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601917
[4-[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]phenyl]methyl-trimethylazanium
CID 88597948
(5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15107174
3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 19855729

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57100333) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=Cc1cn(C)nn1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BAPZGDJATPINIV-BZTNIEFMSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-6(4-8-5-17(3)16-15-8)11-10(14(21)22)18-12(20)9(7(2)19)13(18)23-11/h4-5,7,9,13,19H,1-3H3,(H,21,22)/t7-,9+,13-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57100333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).