N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide

C21H17FN6O3S2 — CID 135705777

About N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide

N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 135705777) has the molecular formula C21H17FN6O3S2 and a molecular weight of 484.54 g/mol. Its IUPAC name is N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
• PubChem CID: 135705777
• Molecular Formula: C21H17FN6O3S2
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.08
• IUPAC Name: N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
• SMILES: Cc1ccc2nc(NC(=O)CSc3nc(N)c(NC(=O)c4ccccc4F)c(=O)[nH]3)sc2c1
• InChI: InChI=1S/C21H17FN6O3S2/c1-10-6-7-13-14(8-10)33-21(24-13)25-15(29)9-32-20-27-17(23)16(19(31)28-20)26-18(30)11-4-2-3-5-12(11)22/h2-8H,9H2,1H3,(H,26,30)(H,24,25,29)(H3,23,27,28,31)
• InChIKey: BLXAHILYGFTTPK-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?

The IUPAC name of N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (CID 135705777) is N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?

The canonical SMILES for N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is Cc1ccc2nc(NC(=O)CSc3nc(N)c(NC(=O)c4ccccc4F)c(=O)[nH]3)sc2c1.

What is the InChIKey of N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?

The InChIKey is BLXAHILYGFTTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O3S2/c1-10-6-7-13-14(8-10)33-21(24-13)25-15(29)9-32-20-27-17(23)16(19(31)28-20)26-18(30)11-4-2-3-5-12(11)22/h2-8H,9H2,1H3,(H,26,30)(H,24,25,29)(H3,23,27,28,31).

What are the key properties of N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?

N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 484.54 g/mol, XLogP of 3.39, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 135705777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).