(4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H29N3O4SSi — CID 20698606

IUPAC(4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cncc4s3)[C@H](C)[C@H]12
InChIInChI=1S/C21H29N3O4SSi/c1-11-15(13-9-23-10-22-8-14(23)29-13)18(20(26)27)24-17(11)16(19(24)25)12(2)28-30(6,7)21(3,4)5/h8-12,16-17H,1-7H3,(H,26,27)/t11-,12+,16+,17+/m0/s1
InChIKeySQKMDLFHICVBSM-JQHQGBHXSA-N
MW447.63 g/mol
LogP4.08
Rot. Bonds5

About (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20698606) has the molecular formula C21H29N3O4SSi and a molecular weight of 447.63 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20698606
Molecular FormulaC21H29N3O4SSi
Molecular Weight447.63 g/mol
Exact Mass447.16
IUPAC Name(4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cncc4s3)[C@H](C)[C@H]12
InChIInChI=1S/C21H29N3O4SSi/c1-11-15(13-9-23-10-22-8-14(23)29-13)18(20(26)27)24-17(11)16(19(24)25)12(2)28-30(6,7)21(3,4)5/h8-12,16-17H,1-7H3,(H,26,27)/t11-,12+,16+,17+/m0/s1
InChIKeySQKMDLFHICVBSM-JQHQGBHXSA-N
XLogP4.08
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20698606) is (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cncc4s3)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is SQKMDLFHICVBSM-JQHQGBHXSA-N. The full InChI is InChI=1S/C21H29N3O4SSi/c1-11-15(13-9-23-10-22-8-14(23)29-13)18(20(26)27)24-17(11)16(19(24)25)12(2)28-30(6,7)21(3,4)5/h8-12,16-17H,1-7H3,(H,26,27)/t11-,12+,16+,17+/m0/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 447.63 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20698606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).