(6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H16N6O10S4 — CID 14830152

About (6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14830152) has the molecular formula C19H16N6O10S4 and a molecular weight of 616.64 g/mol. Its IUPAC name is (6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 14830152
• Molecular Formula: C19H16N6O10S4
• Molecular Weight: 616.64 g/mol
• Exact Mass: 615.98
• IUPAC Name: (6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)C(C(=O)O)=C1SC(C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c4csc(N)n4)[C@H]3SC2)S1
• InChI: InChI=1S/C19H16N6O10S4/c20-11(28)7(15(31)32)18-38-17(39-18)4-2-36-14-9(13(30)25(14)10(4)16(33)34)23-12(29)8(24-35-1-6(26)27)5-3-37-19(21)22-5/h3,9,14,17H,1-2H2,(H2,20,28)(H2,21,22)(H,23,29)(H,26,27)(H,31,32)(H,33,34)/b18-7-,24-8-/t9-,14-,17?/m1/s1
• InChIKey: UOTPVOFXXJGMJI-CPBNDLFLSA-N
• XLogP: -1.14
• TPSA: 264.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14830152) is (6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)C(C(=O)O)=C1SC(C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c4csc(N)n4)[C@H]3SC2)S1.

What is the InChIKey of (6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UOTPVOFXXJGMJI-CPBNDLFLSA-N. The full InChI is InChI=1S/C19H16N6O10S4/c20-11(28)7(15(31)32)18-38-17(39-18)4-2-36-14-9(13(30)25(14)10(4)16(33)34)23-12(29)8(24-35-1-6(26)27)5-3-37-19(21)22-5/h3,9,14,17H,1-2H2,(H2,20,28)(H2,21,22)(H,23,29)(H,26,27)(H,31,32)(H,33,34)/b18-7-,24-8-/t9-,14-,17?/m1/s1.

What are the key properties of (6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 616.64 g/mol, XLogP of -1.14, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14830152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).