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

C29H27N3O7S2 — CID 23387840

IUPAC1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSc1ncn2cc(C3=C(C(=O)OC(C)OC(=O)Oc4cccc5ccccc45)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12
InChIInChI=1S/C29H27N3O7S2/c1-14-21(20-12-31-13-30-25(40-4)27(31)41-20)24(32-23(14)22(15(2)33)26(32)34)28(35)37-16(3)38-29(36)39-19-11-7-9-17-8-5-6-10-18(17)19/h5-16,22-23,33H,1-4H3/t14-,15+,16?,22+,23+/m0/s1
InChIKeyMIOLQHHFCLCBDW-HGRJVARTSA-N
MW593.68 g/mol
LogP4.94
Rot. Bonds7

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

1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23387840) has the molecular formula C29H27N3O7S2 and a molecular weight of 593.68 g/mol. Its IUPAC name is 1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23387840
Molecular FormulaC29H27N3O7S2
Molecular Weight593.68 g/mol
Exact Mass593.13
IUPAC Name1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSc1ncn2cc(C3=C(C(=O)OC(C)OC(=O)Oc4cccc5ccccc45)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12
InChIInChI=1S/C29H27N3O7S2/c1-14-21(20-12-31-13-30-25(40-4)27(31)41-20)24(32-23(14)22(15(2)33)26(32)34)28(35)37-16(3)38-29(36)39-19-11-7-9-17-8-5-6-10-18(17)19/h5-16,22-23,33H,1-4H3/t14-,15+,16?,22+,23+/m0/s1
InChIKeyMIOLQHHFCLCBDW-HGRJVARTSA-N
XLogP4.94
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23387840) is 1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CSc1ncn2cc(C3=C(C(=O)OC(C)OC(=O)Oc4cccc5ccccc45)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12.
What is the InChIKey of 1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is MIOLQHHFCLCBDW-HGRJVARTSA-N. The full InChI is InChI=1S/C29H27N3O7S2/c1-14-21(20-12-31-13-30-25(40-4)27(31)41-20)24(32-23(14)22(15(2)33)26(32)34)28(35)37-16(3)38-29(36)39-19-11-7-9-17-8-5-6-10-18(17)19/h5-16,22-23,33H,1-4H3/t14-,15+,16?,22+,23+/m0/s1.
What are the key properties of 1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 593.68 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yloxycarbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23387840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).