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

C29H27FN4O6S2 — CID 122681792

IUPACbenzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3cccc(NC(=O)OCc4ccccc4)c3)cc2s1
InChIInChI=1S/C29H27FN4O6S2/c1-42(38,39)26(27(36)31-15-25(35)32-19-10-11-19)28-34-23-14-22(30)21(13-24(23)41-28)18-8-5-9-20(12-18)33-29(37)40-16-17-6-3-2-4-7-17/h2-9,12-14,19,26H,10-11,15-16H2,1H3,(H,31,36)(H,32,35)(H,33,37)
InChIKeyHIZFCYTVWJEEHW-UHFFFAOYSA-N
MW610.69 g/mol
LogP4.33
Rot. Bonds10

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

benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (PubChem CID 122681792) has the molecular formula C29H27FN4O6S2 and a molecular weight of 610.69 g/mol. Its IUPAC name is benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
PubChem CID122681792
Molecular FormulaC29H27FN4O6S2
Molecular Weight610.69 g/mol
Exact Mass610.14
IUPAC Namebenzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3cccc(NC(=O)OCc4ccccc4)c3)cc2s1
InChIInChI=1S/C29H27FN4O6S2/c1-42(38,39)26(27(36)31-15-25(35)32-19-10-11-19)28-34-23-14-22(30)21(13-24(23)41-28)18-8-5-9-20(12-18)33-29(37)40-16-17-6-3-2-4-7-17/h2-9,12-14,19,26H,10-11,15-16H2,1H3,(H,31,36)(H,32,35)(H,33,37)
InChIKeyHIZFCYTVWJEEHW-UHFFFAOYSA-N
XLogP4.33
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-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-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (CID 122681792) is benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is CS(=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-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
The InChIKey is HIZFCYTVWJEEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O6S2/c1-42(38,39)26(27(36)31-15-25(35)32-19-10-11-19)28-34-23-14-22(30)21(13-24(23)41-28)18-8-5-9-20(12-18)33-29(37)40-16-17-6-3-2-4-7-17/h2-9,12-14,19,26H,10-11,15-16H2,1H3,(H,31,36)(H,32,35)(H,33,37).
What are the key properties of benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate has a molecular weight of 610.69 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is sourced from PubChem (CID 122681792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).