(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H25N3O5S2 — CID 44581426

IUPAC(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1cccc(C[n+]2cn3cc(C4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc3c2SC)c1
InChIInChI=1S/C24H25N3O5S2/c1-12-17(20(24(30)31)27-19(12)18(13(2)28)21(27)29)16-10-26-11-25(22(33-4)23(26)34-16)9-14-6-5-7-15(8-14)32-3/h5-8,10-13,18-19,28H,9H2,1-4H3/t12-,13+,18+,19+/m0/s1
InChIKeyRPWBJAHLHHGCLR-AUECHSEWSA-N
MW499.61 g/mol
LogP1.39
Rot. Bonds7

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 44581426) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID44581426
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1cccc(C[n+]2cn3cc(C4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc3c2SC)c1
InChIInChI=1S/C24H25N3O5S2/c1-12-17(20(24(30)31)27-19(12)18(13(2)28)21(27)29)16-10-26-11-25(22(33-4)23(26)34-16)9-14-6-5-7-15(8-14)32-3/h5-8,10-13,18-19,28H,9H2,1-4H3/t12-,13+,18+,19+/m0/s1
InChIKeyRPWBJAHLHHGCLR-AUECHSEWSA-N
XLogP1.39
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 44581426) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COc1cccc(C[n+]2cn3cc(C4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc3c2SC)c1.
What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is RPWBJAHLHHGCLR-AUECHSEWSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-12-17(20(24(30)31)27-19(12)18(13(2)28)21(27)29)16-10-26-11-25(22(33-4)23(26)34-16)9-14-6-5-7-15(8-14)32-3/h5-8,10-13,18-19,28H,9H2,1-4H3/t12-,13+,18+,19+/m0/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[(3-methoxyphenyl)methyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 44581426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).