(6S)-7-[2-(dimethylamino)ethylcarbamoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H22N6O4S3 — CID 54320033

About (6S)-7-[2-(dimethylamino)ethylcarbamoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[2-(dimethylamino)ethylcarbamoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54320033) has the molecular formula C16H22N6O4S3 and a molecular weight of 458.59 g/mol. Its IUPAC name is (6S)-7-[2-(dimethylamino)ethylcarbamoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[2-(dimethylamino)ethylcarbamoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54320033
• Molecular Formula: C16H22N6O4S3
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.09
• IUPAC Name: (6S)-7-[2-(dimethylamino)ethylcarbamoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)NCCN(C)C)[C@@H]3SC2)s1
• InChI: InChI=1S/C16H22N6O4S3/c1-8-19-20-16(29-8)28-7-9-6-27-13-10(12(23)22(13)11(9)14(24)25)18-15(26)17-4-5-21(2)3/h10,13H,4-7H2,1-3H3,(H,24,25)(H2,17,18,26)/t10?,13-/m0/s1
• InChIKey: SQZBXMPMRLCAFX-HQVZTVAUSA-N
• XLogP: 0.42
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (6S)-7-[2-(dimethylamino)ethylcarbamoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54320033) is (6S)-7-[2-(dimethylamino)ethylcarbamoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[2-(dimethylamino)ethylcarbamoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)NCCN(C)C)[C@@H]3SC2)s1.

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

The InChIKey is SQZBXMPMRLCAFX-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H22N6O4S3/c1-8-19-20-16(29-8)28-7-9-6-27-13-10(12(23)22(13)11(9)14(24)25)18-15(26)17-4-5-21(2)3/h10,13H,4-7H2,1-3H3,(H,24,25)(H2,17,18,26)/t10?,13-/m0/s1.

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

(6S)-7-[2-(dimethylamino)ethylcarbamoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 458.59 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[2-(dimethylamino)ethylcarbamoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54320033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).