(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide

About (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide

(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide (PubChem CID 88606923) has the molecular formula C15H18N8O6S3 and a molecular weight of 502.56 g/mol. Its IUPAC name is (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide.

Molecular Properties

Compound Name	(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide
PubChem CID	88606923
Molecular Formula	C15H18N8O6S3
Molecular Weight	502.56 g/mol
Exact Mass	502.05
IUPAC Name	(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide
SMILES	CO/N=C(\C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)N(C)c2cc(C)sn2)C1=O)c1csc(N)n1
InChI	InChI=1S/C15H18N8O6S3/c1-7-4-10(20-31-7)22(2)32(27,28)21-15(26)23-5-8(13(23)25)17-12(24)11(19-29-3)9-6-30-14(16)18-9/h4,6,8H,5H2,1-3H3,(H2,16,18)(H,17,24)(H,21,26)/b19-11-/t8-/m0/s1
InChIKey	FZGCNAFBYMFMDQ-BJTBEYEDSA-N
XLogP	-0.74
TPSA	189.28 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide?

The IUPAC name of (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide (CID 88606923) is (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide.

What is the SMILES notation for (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide?

The canonical SMILES for (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide is CO/N=C(\C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)N(C)c2cc(C)sn2)C1=O)c1csc(N)n1.

What is the InChIKey of (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide?

The InChIKey is FZGCNAFBYMFMDQ-BJTBEYEDSA-N. The full InChI is InChI=1S/C15H18N8O6S3/c1-7-4-10(20-31-7)22(2)32(27,28)21-15(26)23-5-8(13(23)25)17-12(24)11(19-29-3)9-6-30-14(16)18-9/h4,6,8H,5H2,1-3H3,(H2,16,18)(H,17,24)(H,21,26)/b19-11-/t8-/m0/s1.

What are the key properties of (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide?

(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide has a molecular weight of 502.56 g/mol, XLogP of -0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-[methyl-(5-methyl-1,2-thiazol-3-yl)sulfamoyl]-2-oxoazetidine-1-carboxamide is sourced from PubChem (CID 88606923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).