methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate

C24H25FN4O6S2 — CID 122681854

About methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate

methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate (PubChem CID 122681854) has the molecular formula C24H25FN4O6S2 and a molecular weight of 548.62 g/mol. Its IUPAC name is methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate
• PubChem CID: 122681854
• Molecular Formula: C24H25FN4O6S2
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.12
• IUPAC Name: methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(C)(=O)=O)nc3cc2F)c(C)c1
• InChI: InChI=1S/C24H25FN4O6S2/c1-12-8-14(28-24(32)35-2)6-7-15(12)16-9-19-18(10-17(16)25)29-23(36-19)21(37(3,33)34)22(31)26-11-20(30)27-13-4-5-13/h6-10,13,21H,4-5,11H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)
• InChIKey: BNEBKFFJHCGINC-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate (CID 122681854) is methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate is COC(=O)Nc1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(C)(=O)=O)nc3cc2F)c(C)c1.

What is the InChIKey of methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate?

The InChIKey is BNEBKFFJHCGINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O6S2/c1-12-8-14(28-24(32)35-2)6-7-15(12)16-9-19-18(10-17(16)25)29-23(36-19)21(37(3,33)34)22(31)26-11-20(30)27-13-4-5-13/h6-10,13,21H,4-5,11H2,1-3H3,(H,26,31)(H,27,30)(H,28,32).

What are the key properties of methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate?

methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate has a molecular weight of 548.62 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate is sourced from PubChem (CID 122681854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).