(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H24N6O7S2 — CID 10144305

IUPAC(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](CCNS(N)(=O)=O)c5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C23H24N6O7S2/c1-11-15(19(23(33)34)29-18(11)16(12(2)30)21(29)32)14-9-28-10-25-17(22(28)37-14)20(31)13-4-3-6-27(8-13)7-5-26-38(24,35)36/h3-4,6,8-12,16,18,26,30H,5,7H2,1-2H3,(H2-,24,33,34,35,36)/t11-,12+,16+,18+/m0/s1
InChIKeyNQBAEQHIRJQMMB-HDPGCNQUSA-N
MW560.61 g/mol
LogP-1.97
Rot. Bonds9

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10144305) has the molecular formula C23H24N6O7S2 and a molecular weight of 560.61 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10144305
Molecular FormulaC23H24N6O7S2
Molecular Weight560.61 g/mol
Exact Mass560.11
IUPAC Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](CCNS(N)(=O)=O)c5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C23H24N6O7S2/c1-11-15(19(23(33)34)29-18(11)16(12(2)30)21(29)32)14-9-28-10-25-17(22(28)37-14)20(31)13-4-3-6-27(8-13)7-5-26-38(24,35)36/h3-4,6,8-12,16,18,26,30H,5,7H2,1-2H3,(H2-,24,33,34,35,36)/t11-,12+,16+,18+/m0/s1
InChIKeyNQBAEQHIRJQMMB-HDPGCNQUSA-N
XLogP-1.97
TPSA191.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10144305) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](CCNS(N)(=O)=O)c5)c4s3)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is NQBAEQHIRJQMMB-HDPGCNQUSA-N. The full InChI is InChI=1S/C23H24N6O7S2/c1-11-15(19(23(33)34)29-18(11)16(12(2)30)21(29)32)14-9-28-10-25-17(22(28)37-14)20(31)13-4-3-6-27(8-13)7-5-26-38(24,35)36/h3-4,6,8-12,16,18,26,30H,5,7H2,1-2H3,(H2-,24,33,34,35,36)/t11-,12+,16+,18+/m0/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 560.61 g/mol, XLogP of -1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[1-[2-(sulfamoylamino)ethyl]pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10144305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).