12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C17H13N3OS2 — CID 2705669

IUPAC12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESc1ccc2sc(COc3ncnc4sc5c(c34)CCC5)nc2c1
InChIInChI=1S/C17H13N3OS2/c1-2-6-13-11(5-1)20-14(22-13)8-21-16-15-10-4-3-7-12(10)23-17(15)19-9-18-16/h1-2,5-6,9H,3-4,7-8H2
InChIKeyUWBRBDWUXFALIF-UHFFFAOYSA-N
MW339.45 g/mol
LogP4.37
Rot. Bonds3

About 12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 2705669) has the molecular formula C17H13N3OS2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID2705669
Molecular FormulaC17H13N3OS2
Molecular Weight339.45 g/mol
Exact Mass339.05
IUPAC Name12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESc1ccc2sc(COc3ncnc4sc5c(c34)CCC5)nc2c1
InChIInChI=1S/C17H13N3OS2/c1-2-6-13-11(5-1)20-14(22-13)8-21-16-15-10-4-3-7-12(10)23-17(15)19-9-18-16/h1-2,5-6,9H,3-4,7-8H2
InChIKeyUWBRBDWUXFALIF-UHFFFAOYSA-N
XLogP4.37
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2,6-dichlorophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4562047
12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4212632
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8006782
4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 165415894
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
N-propan-2-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 51139476
N-(2-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776065
1-(3,4-dimethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)ethanone
CID 84602448
2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 4826926
1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
CID 4998623
N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 2705719
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385

Frequently Asked Questions

What is the IUPAC name of 12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 2705669) is 12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is c1ccc2sc(COc3ncnc4sc5c(c34)CCC5)nc2c1.
What is the InChIKey of 12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is UWBRBDWUXFALIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS2/c1-2-6-13-11(5-1)20-14(22-13)8-21-16-15-10-4-3-7-12(10)23-17(15)19-9-18-16/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 339.45 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 2705669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).