tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate

C26H26F2N6O5S2 — CID 170726361

IUPACtert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3nc4c5c(nc(S(C)(=O)=O)nc5c3F)N3CCCC[C@H]3CO4)ccc(F)c2s1
InChIInChI=1S/C26H26F2N6O5S2/c1-26(2,3)39-25(35)33-23-30-18-13(8-9-14(27)20(18)40-23)17-16(28)19-15-21(32-24(31-19)41(4,36)37)34-10-6-5-7-12(34)11-38-22(15)29-17/h8-9,12H,5-7,10-11H2,1-4H3,(H,30,33,35)/t12-/m0/s1
InChIKeyIEERLAGBJKISAS-LBPRGKRZSA-N
MW604.66 g/mol
LogP5.08
Rot. Bonds3

About tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 170726361) has the molecular formula C26H26F2N6O5S2 and a molecular weight of 604.66 g/mol. Its IUPAC name is tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID170726361
Molecular FormulaC26H26F2N6O5S2
Molecular Weight604.66 g/mol
Exact Mass604.14
IUPAC Nametert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3nc4c5c(nc(S(C)(=O)=O)nc5c3F)N3CCCC[C@H]3CO4)ccc(F)c2s1
InChIInChI=1S/C26H26F2N6O5S2/c1-26(2,3)39-25(35)33-23-30-18-13(8-9-14(27)20(18)40-23)17-16(28)19-15-21(32-24(31-19)41(4,36)37)34-10-6-5-7-12(34)11-38-22(15)29-17/h8-9,12H,5-7,10-11H2,1-4H3,(H,30,33,35)/t12-/m0/s1
InChIKeyIEERLAGBJKISAS-LBPRGKRZSA-N
XLogP5.08
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate (CID 170726361) is tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2c(-c3nc4c5c(nc(S(C)(=O)=O)nc5c3F)N3CCCC[C@H]3CO4)ccc(F)c2s1.
What is the InChIKey of tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is IEERLAGBJKISAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C26H26F2N6O5S2/c1-26(2,3)39-25(35)33-23-30-18-13(8-9-14(27)20(18)40-23)17-16(28)19-15-21(32-24(31-19)41(4,36)37)34-10-6-5-7-12(34)11-38-22(15)29-17/h8-9,12H,5-7,10-11H2,1-4H3,(H,30,33,35)/t12-/m0/s1.
What are the key properties of tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 604.66 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 170726361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).