8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

C18H19BrN4O2S — CID 58203956

IUPAC8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCOCc1nc(-c2nc3c(s2)CCOc2cc(Br)ccc2-3)n(C(C)C)n1
InChIInChI=1S/C18H19BrN4O2S/c1-10(2)23-17(20-15(22-23)9-24-3)18-21-16-12-5-4-11(19)8-13(12)25-7-6-14(16)26-18/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyCNFMZAQWHLPJBK-UHFFFAOYSA-N
MW435.35 g/mol
LogP4.49
Rot. Bonds4

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

8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 58203956) has the molecular formula C18H19BrN4O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is 8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID58203956
Molecular FormulaC18H19BrN4O2S
Molecular Weight435.35 g/mol
Exact Mass434.04
IUPAC Name8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCOCc1nc(-c2nc3c(s2)CCOc2cc(Br)ccc2-3)n(C(C)C)n1
InChIInChI=1S/C18H19BrN4O2S/c1-10(2)23-17(20-15(22-23)9-24-3)18-21-16-12-5-4-11(19)8-13(12)25-7-6-14(16)26-18/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyCNFMZAQWHLPJBK-UHFFFAOYSA-N
XLogP4.49
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 58203956) is 8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is COCc1nc(-c2nc3c(s2)CCOc2cc(Br)ccc2-3)n(C(C)C)n1.
What is the InChIKey of 8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is CNFMZAQWHLPJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2S/c1-10(2)23-17(20-15(22-23)9-24-3)18-21-16-12-5-4-11(19)8-13(12)25-7-6-14(16)26-18/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 435.35 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 58203956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).