7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H25N10O7S3+ — CID 139644535

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139644535) has the molecular formula C21H25N10O7S3+ and a molecular weight of 625.70 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139644535
• Molecular Formula: C21H25N10O7S3+
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.11
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(N)c(N)c(N)[n+]3C)CSC12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C21H24N10O7S3/c1-6(18(34)35)38-29-10(8-5-40-20(25)26-8)15(32)27-11-16(33)31-12(19(36)37)7(3-39-17(11)31)4-41-21-28-13(23)9(22)14(24)30(21)2/h5-6,11,17H,3-4H2,1-2H3,(H10,22,23,24,25,26,27,29,32,34,35,36,37)/p+1/t6-,11?,17?/m1/s1
• InChIKey: MLCHJNSSNFNNBV-YMFAQSTOSA-O
• XLogP: -1.58
• TPSA: 279.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139644535) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H](O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(N)c(N)c(N)[n+]3C)CSC12)c1csc(N)n1)C(=O)O.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MLCHJNSSNFNNBV-YMFAQSTOSA-O. The full InChI is InChI=1S/C21H24N10O7S3/c1-6(18(34)35)38-29-10(8-5-40-20(25)26-8)15(32)27-11-16(33)31-12(19(36)37)7(3-39-17(11)31)4-41-21-28-13(23)9(22)14(24)30(21)2/h5-6,11,17H,3-4H2,1-2H3,(H10,22,23,24,25,26,27,29,32,34,35,36,37)/p+1/t6-,11?,17?/m1/s1.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 625.70 g/mol, XLogP of -1.58, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139644535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).