8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde

C35H34N8O3S2 — CID 162010275

IUPAC8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde
SMILESC=Cc1ccc2c(c1)OCCc1sc(-c3ncnn3C(C)C)nc1-2.CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C=O)ccc1-2
InChIInChI=1S/C18H18N4OS.C17H16N4O2S/c1-4-12-5-6-13-14(9-12)23-8-7-15-16(13)21-18(24-15)17-19-10-20-22(17)11(2)3;1-10(2)21-16(18-9-19-21)17-20-15-12-4-3-11(8-22)7-13(12)23-6-5-14(15)24-17/h4-6,9-11H,1,7-8H2,2-3H3;3-4,7-10H,5-6H2,1-2H3
InChIKeyYTJKXJDUIMDUPK-UHFFFAOYSA-N
MW678.84 g/mol
LogP7.62
Rot. Bonds6

About 8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde

8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde (PubChem CID 162010275) has the molecular formula C35H34N8O3S2 and a molecular weight of 678.84 g/mol. Its IUPAC name is 8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde.

Molecular Properties

Compound Name8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde
PubChem CID162010275
Molecular FormulaC35H34N8O3S2
Molecular Weight678.84 g/mol
Exact Mass678.22
IUPAC Name8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde
SMILESC=Cc1ccc2c(c1)OCCc1sc(-c3ncnn3C(C)C)nc1-2.CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C=O)ccc1-2
InChIInChI=1S/C18H18N4OS.C17H16N4O2S/c1-4-12-5-6-13-14(9-12)23-8-7-15-16(13)21-18(24-15)17-19-10-20-22(17)11(2)3;1-10(2)21-16(18-9-19-21)17-20-15-12-4-3-11(8-22)7-13(12)23-6-5-14(15)24-17/h4-6,9-11H,1,7-8H2,2-3H3;3-4,7-10H,5-6H2,1-2H3
InChIKeyYTJKXJDUIMDUPK-UHFFFAOYSA-N
XLogP7.62
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde?
The IUPAC name of 8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde (CID 162010275) is 8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde.
What is the SMILES notation for 8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde?
The canonical SMILES for 8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde is C=Cc1ccc2c(c1)OCCc1sc(-c3ncnn3C(C)C)nc1-2.CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C=O)ccc1-2.
What is the InChIKey of 8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde?
The InChIKey is YTJKXJDUIMDUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS.C17H16N4O2S/c1-4-12-5-6-13-14(9-12)23-8-7-15-16(13)21-18(24-15)17-19-10-20-22(17)11(2)3;1-10(2)21-16(18-9-19-21)17-20-15-12-4-3-11(8-22)7-13(12)23-6-5-14(15)24-17/h4-6,9-11H,1,7-8H2,2-3H3;3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde?
8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde has a molecular weight of 678.84 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde is sourced from PubChem (CID 162010275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).