2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid

C20H19FN4O4S2 — CID 137394734

About 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid

2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid (PubChem CID 137394734) has the molecular formula C20H19FN4O4S2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid.

Molecular Properties

• Compound Name: 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid
• PubChem CID: 137394734
• Molecular Formula: C20H19FN4O4S2
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.08
• IUPAC Name: 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid
• SMILES: Cc1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(=O)O)nc3cc2F)cn1
• InChI: InChI=1S/C20H19FN4O4S2/c1-10-2-3-11(8-22-10)13-6-16-15(7-14(13)21)25-20(30-16)18(31(28)29)19(27)23-9-17(26)24-12-4-5-12/h2-3,6-8,12,18H,4-5,9H2,1H3,(H,23,27)(H,24,26)(H,28,29)
• InChIKey: XMOGMWFUTMCIAV-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid?

The IUPAC name of 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid (CID 137394734) is 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid.

What is the SMILES notation for 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid?

The canonical SMILES for 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid is Cc1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(=O)O)nc3cc2F)cn1.

What is the InChIKey of 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid?

The InChIKey is XMOGMWFUTMCIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S2/c1-10-2-3-11(8-22-10)13-6-16-15(7-14(13)21)25-20(30-16)18(31(28)29)19(27)23-9-17(26)24-12-4-5-12/h2-3,6-8,12,18H,4-5,9H2,1H3,(H,23,27)(H,24,26)(H,28,29).

What are the key properties of 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid?

2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid has a molecular weight of 462.53 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-[5-fluoro-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethanesulfinic acid is sourced from PubChem (CID 137394734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).