(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H22N10O5S3 — CID 54129333

About (6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54129333) has the molecular formula C18H22N10O5S3 and a molecular weight of 554.64 g/mol. Its IUPAC name is (6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54129333
• Molecular Formula: C18H22N10O5S3
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.09
• IUPAC Name: (6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCN(C)C)CS[C@@H]12)c1csnn1
• InChI: InChI=1S/C18H22N10O5S3/c1-26(2)4-5-27-18(21-23-24-27)35-7-9-6-34-16-12(15(30)28(16)13(9)17(31)32)19-14(29)11(22-33-3)10-8-36-25-20-10/h8,12,16H,4-7H2,1-3H3,(H,19,29)(H,31,32)/t12?,16-/m0/s1
• InChIKey: NTFVEXAPMWDMRT-INSVYWFGSA-N
• XLogP: -1.03
• TPSA: 180.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54129333) is (6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCN(C)C)CS[C@@H]12)c1csnn1.

What is the InChIKey of (6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NTFVEXAPMWDMRT-INSVYWFGSA-N. The full InChI is InChI=1S/C18H22N10O5S3/c1-26(2)4-5-27-18(21-23-24-27)35-7-9-6-34-16-12(15(30)28(16)13(9)17(31)32)19-14(29)11(22-33-3)10-8-36-25-20-10/h8,12,16H,4-7H2,1-3H3,(H,19,29)(H,31,32)/t12?,16-/m0/s1.

What are the key properties of (6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 554.64 g/mol, XLogP of -1.03, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54129333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).