sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H15N2NaO6S3 — CID 23677878

IUPACsodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)c1csc2sc(SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)nc12.[Na+]
InChIInChI=1S/C17H16N2O6S3.Na/c1-5-10-8(6(2)20)13(21)19(10)11(14(22)23)12(5)27-17-18-9-7(15(24)25-3)4-26-16(9)28-17;/h4-6,8,10,20H,1-3H3,(H,22,23);/q;+1/p-1/t5-,6-,8-,10-;/m1./s1
InChIKeyKPEFLXNSISJUFS-QMNAAURJSA-M
MW462.51 g/mol
LogP-1.94
Rot. Bonds5

About sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23677878) has the molecular formula C17H15N2NaO6S3 and a molecular weight of 462.51 g/mol. Its IUPAC name is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23677878
Molecular FormulaC17H15N2NaO6S3
Molecular Weight462.51 g/mol
Exact Mass462.00
IUPAC Namesodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)c1csc2sc(SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)nc12.[Na+]
InChIInChI=1S/C17H16N2O6S3.Na/c1-5-10-8(6(2)20)13(21)19(10)11(14(22)23)12(5)27-17-18-9-7(15(24)25-3)4-26-16(9)28-17;/h4-6,8,10,20H,1-3H3,(H,22,23);/q;+1/p-1/t5-,6-,8-,10-;/m1./s1
InChIKeyKPEFLXNSISJUFS-QMNAAURJSA-M
XLogP-1.94
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-(1,3-thiazol-2-ylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 74968072
sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23689093
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-[[5-chloro-4-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154420552
sodium (4R)-6-(1-hydroxyethyl)-3-[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23708957
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154420544
2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate
CID 58595111
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride
CID 159449723
sodium (4R)-3-[1-(4-carbamoyl-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-carboxylate
CID 23676540
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(4-methylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54761236
methyl (4R)-6-(1-hydroxyethyl)-3-methoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59969693
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11060153

Frequently Asked Questions

What is the IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23677878) is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC(=O)c1csc2sc(SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)nc12.[Na+].
What is the InChIKey of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KPEFLXNSISJUFS-QMNAAURJSA-M. The full InChI is InChI=1S/C17H16N2O6S3.Na/c1-5-10-8(6(2)20)13(21)19(10)11(14(22)23)12(5)27-17-18-9-7(15(24)25-3)4-26-16(9)28-17;/h4-6,8,10,20H,1-3H3,(H,22,23);/q;+1/p-1/t5-,6-,8-,10-;/m1./s1.
What are the key properties of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 462.51 g/mol, XLogP of -1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23677878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).