3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H14N8O5S3 — CID 13127821

About 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 13127821) has the molecular formula C14H14N8O5S3 and a molecular weight of 470.52 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 13127821
• Molecular Formula: C14H14N8O5S3
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.02
• IUPAC Name: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3S(=O)C2)s1
• InChI: InChI=1S/C14H14N8O5S3/c1-6-17-18-14(29-6)28-3-7-4-30(27)12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)
• InChIKey: SHJXVXFMEDPZRZ-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 173.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 13127821) is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3S(=O)C2)s1.

What is the InChIKey of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SHJXVXFMEDPZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N8O5S3/c1-6-17-18-14(29-6)28-3-7-4-30(27)12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26).

What are the key properties of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 470.52 g/mol, XLogP of -1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 13127821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).