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

C24H26FN5O6S2 — CID 137394767

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

methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(dimethylsulfamoyl)-2-oxoethyl]-4-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (PubChem CID 137394767) has the molecular formula C24H26FN5O6S2 and a molecular weight of 563.63 g/mol. Its IUPAC name is methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(dimethylsulfamoyl)-2-oxoethyl]-4-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(dimethylsulfamoyl)-2-oxoethyl]-4-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
• PubChem CID: 137394767
• Molecular Formula: C24H26FN5O6S2
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.13
• IUPAC Name: methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(dimethylsulfamoyl)-2-oxoethyl]-4-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc(F)c3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)N(C)C)sc3c2)cc1
• InChI: InChI=1S/C24H26FN5O6S2/c1-30(2)38(34,35)21(22(32)26-12-19(31)27-15-8-9-15)23-29-20-17(25)10-14(11-18(20)37-23)13-4-6-16(7-5-13)28-24(33)36-3/h4-7,10-11,15,21H,8-9,12H2,1-3H3,(H,26,32)(H,27,31)(H,28,33)
• InChIKey: MCBQREOBXXMHGK-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	2.61
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-(dimethylsulfamoyl)-2-oxoethyl]-4-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(dimethylsulfamoyl)-2-oxoethyl]-4-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (CID 137394767) is methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(dimethylsulfamoyl)-2-oxoethyl]-4-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(dimethylsulfamoyl)-2-oxoethyl]-4-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(F)c3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)N(C)C)sc3c2)cc1.

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

The InChIKey is MCBQREOBXXMHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O6S2/c1-30(2)38(34,35)21(22(32)26-12-19(31)27-15-8-9-15)23-29-20-17(25)10-14(11-18(20)37-23)13-4-6-16(7-5-13)28-24(33)36-3/h4-7,10-11,15,21H,8-9,12H2,1-3H3,(H,26,32)(H,27,31)(H,28,33).

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

methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(dimethylsulfamoyl)-2-oxoethyl]-4-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate has a molecular weight of 563.63 g/mol, XLogP of 2.61, 9 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-(dimethylsulfamoyl)-2-oxoethyl]-4-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is sourced from PubChem (CID 137394767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).