3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate

C21H23N8O10S2- — CID 123405591

About 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate

3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate (PubChem CID 123405591) has the molecular formula C21H23N8O10S2- and a molecular weight of 611.60 g/mol. Its IUPAC name is 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate.

Molecular Properties

• Compound Name: 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate
• PubChem CID: 123405591
• Molecular Formula: C21H23N8O10S2-
• Molecular Weight: 611.60 g/mol
• Exact Mass: 611.10
• IUPAC Name: 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate
• SMILES: Nc1nc(C(=NOC2(C(=O)O)CCC2)C(=O)NC2C(=O)N(S(=O)[O-])C2CNC(=O)NCc2cc(=O)c(O)c[nH]2)cs1
• InChI: InChI=1S/C21H24N8O10S2/c22-19-26-10(8-40-19)14(28-39-21(18(34)35)2-1-3-21)16(32)27-15-11(29(17(15)33)41(37)38)6-25-20(36)24-5-9-4-12(30)13(31)7-23-9/h4,7-8,11,15,31H,1-3,5-6H2,(H2,22,26)(H,23,30)(H,27,32)(H,34,35)(H,37,38)(H2,24,25,36)/p-1
• InChIKey: MXDIQBUNARKIJK-UHFFFAOYSA-M
• XLogP: -2.16
• TPSA: 281.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.60
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate?

The IUPAC name of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate (CID 123405591) is 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate.

What is the SMILES notation for 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate?

The canonical SMILES for 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate is Nc1nc(C(=NOC2(C(=O)O)CCC2)C(=O)NC2C(=O)N(S(=O)[O-])C2CNC(=O)NCc2cc(=O)c(O)c[nH]2)cs1.

What is the InChIKey of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate?

The InChIKey is MXDIQBUNARKIJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24N8O10S2/c22-19-26-10(8-40-19)14(28-39-21(18(34)35)2-1-3-21)16(32)27-15-11(29(17(15)33)41(37)38)6-25-20(36)24-5-9-4-12(30)13(31)7-23-9/h4,7-8,11,15,31H,1-3,5-6H2,(H2,22,26)(H,23,30)(H,27,32)(H,34,35)(H,37,38)(H2,24,25,36)/p-1.

What are the key properties of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate?

3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate has a molecular weight of 611.60 g/mol, XLogP of -2.16, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate is sourced from PubChem (CID 123405591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).