3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one

C45H47BrN4O6S2 — CID 159154435

IUPAC3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one
SMILESCCC1(CC)CC(=O)c2cc(-c3nsc(-c4ccccc4OC)n3)ccc2O1.CCC1(CC)CC(=O)c2cc(C)ccc2O1.COc1ccccc1-c1nc(Br)ns1
InChIInChI=1S/C22H22N2O3S.C14H18O2.C9H7BrN2OS/c1-4-22(5-2)13-17(25)16-12-14(10-11-19(16)27-22)20-23-21(28-24-20)15-8-6-7-9-18(15)26-3;1-4-14(5-2)9-12(15)11-8-10(3)6-7-13(11)16-14;1-13-7-5-3-2-4-6(7)8-11-9(10)12-14-8/h6-12H,4-5,13H2,1-3H3;6-8H,4-5,9H2,1-3H3;2-5H,1H3
InChIKeyKJSDJDPWODBLKS-UHFFFAOYSA-N
MW883.93 g/mol
LogP11.90
Rot. Bonds9

About 3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one

3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one (PubChem CID 159154435) has the molecular formula C45H47BrN4O6S2 and a molecular weight of 883.93 g/mol. Its IUPAC name is 3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one.

Molecular Properties

Compound Name3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one
PubChem CID159154435
Molecular FormulaC45H47BrN4O6S2
Molecular Weight883.93 g/mol
Exact Mass882.21
IUPAC Name3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one
SMILESCCC1(CC)CC(=O)c2cc(-c3nsc(-c4ccccc4OC)n3)ccc2O1.CCC1(CC)CC(=O)c2cc(C)ccc2O1.COc1ccccc1-c1nc(Br)ns1
InChIInChI=1S/C22H22N2O3S.C14H18O2.C9H7BrN2OS/c1-4-22(5-2)13-17(25)16-12-14(10-11-19(16)27-22)20-23-21(28-24-20)15-8-6-7-9-18(15)26-3;1-4-14(5-2)9-12(15)11-8-10(3)6-7-13(11)16-14;1-13-7-5-3-2-4-6(7)8-11-9(10)12-14-8/h6-12H,4-5,13H2,1-3H3;6-8H,4-5,9H2,1-3H3;2-5H,1H3
InChIKeyKJSDJDPWODBLKS-UHFFFAOYSA-N
XLogP11.90
TPSA122.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.93
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one?
The IUPAC name of 3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one (CID 159154435) is 3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one.
What is the SMILES notation for 3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one?
The canonical SMILES for 3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one is CCC1(CC)CC(=O)c2cc(-c3nsc(-c4ccccc4OC)n3)ccc2O1.CCC1(CC)CC(=O)c2cc(C)ccc2O1.COc1ccccc1-c1nc(Br)ns1.
What is the InChIKey of 3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one?
The InChIKey is KJSDJDPWODBLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S.C14H18O2.C9H7BrN2OS/c1-4-22(5-2)13-17(25)16-12-14(10-11-19(16)27-22)20-23-21(28-24-20)15-8-6-7-9-18(15)26-3;1-4-14(5-2)9-12(15)11-8-10(3)6-7-13(11)16-14;1-13-7-5-3-2-4-6(7)8-11-9(10)12-14-8/h6-12H,4-5,13H2,1-3H3;6-8H,4-5,9H2,1-3H3;2-5H,1H3.
What are the key properties of 3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one?
3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one has a molecular weight of 883.93 g/mol, XLogP of 11.90, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methoxyphenyl)-1,2,4-thiadiazole;2,2-diethyl-6-[5-(2-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-3H-chromen-4-one;2,2-diethyl-6-methyl-3H-chromen-4-one is sourced from PubChem (CID 159154435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).