(2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene

C21H20N4OS — CID 170246661

IUPAC(2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene
SMILESCc1nc2ccc([C@H]3Nc4ccc5[nH]ncc5c4[C@H]4OCCC[C@@H]34)cc2s1
InChIInChI=1S/C21H20N4OS/c1-11-23-16-5-4-12(9-18(16)27-11)20-13-3-2-8-26-21(13)19-14-10-22-25-15(14)6-7-17(19)24-20/h4-7,9-10,13,20-21,24H,2-3,8H2,1H3,(H,22,25)/t13-,20+,21-/m0/s1
InChIKeyAJDPJZOKCMOOGS-DYXDTQHNSA-N
MW376.49 g/mol
LogP5.12
Rot. Bonds1

About (2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene

(2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene (PubChem CID 170246661) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is (2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene.

Molecular Properties

Compound Name(2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene
PubChem CID170246661
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name(2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene
SMILESCc1nc2ccc([C@H]3Nc4ccc5[nH]ncc5c4[C@H]4OCCC[C@@H]34)cc2s1
InChIInChI=1S/C21H20N4OS/c1-11-23-16-5-4-12(9-18(16)27-11)20-13-3-2-8-26-21(13)19-14-10-22-25-15(14)6-7-17(19)24-20/h4-7,9-10,13,20-21,24H,2-3,8H2,1H3,(H,22,25)/t13-,20+,21-/m0/s1
InChIKeyAJDPJZOKCMOOGS-DYXDTQHNSA-N
XLogP5.12
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene?
The IUPAC name of (2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene (CID 170246661) is (2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene.
What is the SMILES notation for (2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene?
The canonical SMILES for (2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene is Cc1nc2ccc([C@H]3Nc4ccc5[nH]ncc5c4[C@H]4OCCC[C@@H]34)cc2s1.
What is the InChIKey of (2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene?
The InChIKey is AJDPJZOKCMOOGS-DYXDTQHNSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-11-23-16-5-4-12(9-18(16)27-11)20-13-3-2-8-26-21(13)19-14-10-22-25-15(14)6-7-17(19)24-20/h4-7,9-10,13,20-21,24H,2-3,8H2,1H3,(H,22,25)/t13-,20+,21-/m0/s1.
What are the key properties of (2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene?
(2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene has a molecular weight of 376.49 g/mol, XLogP of 5.12, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,8S)-8-(2-methyl-1,3-benzothiazol-6-yl)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraene is sourced from PubChem (CID 170246661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).