N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide

C17H22N10O8S2 — CID 88661464

About N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide

N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide (PubChem CID 88661464) has the molecular formula C17H22N10O8S2 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide
• PubChem CID: 88661464
• Molecular Formula: C17H22N10O8S2
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.11
• IUPAC Name: N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide
• SMILES: CON=C(C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)NC(=O)N2CCN(N=C(C)C)C2=O)C1=O)c1csc(N)n1
• InChI: InChI=1S/C17H22N10O8S2/c1-8(2)21-27-5-4-25(17(27)32)15(30)23-37(33,34)24-16(31)26-6-9(13(26)29)19-12(28)11(22-35-3)10-7-36-14(18)20-10/h7,9H,4-6H2,1-3H3,(H2,18,20)(H,19,28)(H,23,30)(H,24,31)/t9-/m0/s1
• InChIKey: KSGUSWDAALLQRZ-VIFPVBQESA-N
• XLogP: -1.80
• TPSA: 238.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide?

The IUPAC name of N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide (CID 88661464) is N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide.

What is the SMILES notation for N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide?

The canonical SMILES for N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide is CON=C(C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)NC(=O)N2CCN(N=C(C)C)C2=O)C1=O)c1csc(N)n1.

What is the InChIKey of N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide?

The InChIKey is KSGUSWDAALLQRZ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H22N10O8S2/c1-8(2)21-27-5-4-25(17(27)32)15(30)23-37(33,34)24-16(31)26-6-9(13(26)29)19-12(28)11(22-35-3)10-7-36-14(18)20-10/h7,9H,4-6H2,1-3H3,(H2,18,20)(H,19,28)(H,23,30)(H,24,31)/t9-/m0/s1.

What are the key properties of N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide?

N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide has a molecular weight of 558.56 g/mol, XLogP of -1.80, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide is sourced from PubChem (CID 88661464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).