(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

C25H29N3O4S2 — CID 11060153

IUPAC(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cccc(C[N+]5(C)CCCC5)c4)cs3)[C@H](C)[C@H]12
InChIInChI=1S/C25H29N3O4S2/c1-14-20-19(15(2)29)23(30)27(20)21(24(31)32)22(14)34-25-26-18(13-33-25)17-8-6-7-16(11-17)12-28(3)9-4-5-10-28/h6-8,11,13-15,19-20,29H,4-5,9-10,12H2,1-3H3/t14-,15-,19-,20-/m1/s1
InChIKeyUASMMYNVOSNQLH-PBGAUENZSA-N
MW499.66 g/mol
LogP2.46
Rot. Bonds7

About (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

(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 (PubChem CID 11060153) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11060153
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cccc(C[N+]5(C)CCCC5)c4)cs3)[C@H](C)[C@H]12
InChIInChI=1S/C25H29N3O4S2/c1-14-20-19(15(2)29)23(30)27(20)21(24(31)32)22(14)34-25-26-18(13-33-25)17-8-6-7-16(11-17)12-28(3)9-4-5-10-28/h6-8,11,13-15,19-20,29H,4-5,9-10,12H2,1-3H3/t14-,15-,19-,20-/m1/s1
InChIKeyUASMMYNVOSNQLH-PBGAUENZSA-N
XLogP2.46
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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 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
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-[[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate bromide
CID 44581511
(4R,5S,6S)-3-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11059873
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-(1-methyl-2,5-dihydropyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11080042
6-(1-hydroxyethyl)-3-[[4-(4-iminocyclohexen-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20671766
(4R,5S,6S)-3-[[4-[(3-carboxyphenyl)carbamoyl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54760686
6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10274792
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58781964
(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
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[4-[(3S)-pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11143737

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cccc(C[N+]5(C)CCCC5)c4)cs3)[C@H](C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is UASMMYNVOSNQLH-PBGAUENZSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-14-20-19(15(2)29)23(30)27(20)21(24(31)32)22(14)34-25-26-18(13-33-25)17-8-6-7-16(11-17)12-28(3)9-4-5-10-28/h6-8,11,13-15,19-20,29H,4-5,9-10,12H2,1-3H3/t14-,15-,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.66 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11060153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).