benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate

C31H31FN4O7S2 — CID 122682370

About benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate

benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (PubChem CID 122682370) has the molecular formula C31H31FN4O7S2 and a molecular weight of 654.74 g/mol. Its IUPAC name is benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
• PubChem CID: 122682370
• Molecular Formula: C31H31FN4O7S2
• Molecular Weight: 654.74 g/mol
• Exact Mass: 654.16
• IUPAC Name: benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3cccc(NC(=O)OCc4ccccc4)c3)cc2s1
• InChI: InChI=1S/C31H31FN4O7S2/c1-42-12-13-45(40,41)28(29(38)33-17-27(37)34-21-10-11-21)30-36-25-16-24(32)23(15-26(25)44-30)20-8-5-9-22(14-20)35-31(39)43-18-19-6-3-2-4-7-19/h2-9,14-16,21,28H,10-13,17-18H2,1H3,(H,33,38)(H,34,37)(H,35,39)
• InChIKey: FVLPUJNKVFPMOA-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 152.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.74
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

The IUPAC name of benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (CID 122682370) is benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

What is the SMILES notation for benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

The canonical SMILES for benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3cccc(NC(=O)OCc4ccccc4)c3)cc2s1.

What is the InChIKey of benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

The InChIKey is FVLPUJNKVFPMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O7S2/c1-42-12-13-45(40,41)28(29(38)33-17-27(37)34-21-10-11-21)30-36-25-16-24(32)23(15-26(25)44-30)20-8-5-9-22(14-20)35-31(39)43-18-19-6-3-2-4-7-19/h2-9,14-16,21,28H,10-13,17-18H2,1H3,(H,33,38)(H,34,37)(H,35,39).

What are the key properties of benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate has a molecular weight of 654.74 g/mol, XLogP of 4.35, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is sourced from PubChem (CID 122682370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).