(6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N5O4S2 — CID 166639281

About (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 166639281) has the molecular formula C19H19N5O4S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 166639281
• Molecular Formula: C19H19N5O4S2
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.09
• IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc4nc(N)sc4c3)[C@H]2SC1
• InChI: InChI=1S/C19H19N5O4S2/c1-2-3-9-7-29-17-13(16(26)24(17)14(9)18(27)28)23-15(25)12(20)8-4-5-10-11(6-8)30-19(21)22-10/h2-6,12-13,17H,7,20H2,1H3,(H2,21,22)(H,23,25)(H,27,28)/b3-2+/t12-,13-,17-/m1/s1
• InChIKey: GSPMBQQDLRBMID-ZAMMOSSLSA-N
• XLogP: 1.19
• TPSA: 151.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 166639281) is (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc4nc(N)sc4c3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GSPMBQQDLRBMID-ZAMMOSSLSA-N. The full InChI is InChI=1S/C19H19N5O4S2/c1-2-3-9-7-29-17-13(16(26)24(17)14(9)18(27)28)23-15(25)12(20)8-4-5-10-11(6-8)30-19(21)22-10/h2-6,12-13,17H,7,20H2,1H3,(H2,21,22)(H,23,25)(H,27,28)/b3-2+/t12-,13-,17-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 445.53 g/mol, XLogP of 1.19, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 166639281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).