cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole

C76H104N12O2S2 — CID 160694505

About cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole

cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole (PubChem CID 160694505) has the molecular formula C76H104N12O2S2 and a molecular weight of 1281.88 g/mol. Its IUPAC name is cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole.

Molecular Properties

• Compound Name: cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole
• PubChem CID: 160694505
• Molecular Formula: C76H104N12O2S2
• Molecular Weight: 1281.88 g/mol
• Exact Mass: 1280.78
• IUPAC Name: cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole
• SMILES: CC(C)c1cc2ccccc2cn1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccn[nH]1.CC(C)c1ccncn1.CC(C)c1ccno1.CC(C)c1ccon1.CC(C)c1cnc[nH]1.CC(C)c1nc2ccccc2s1.CC(C)c1nccs1
• InChI: InChI=1S/C12H13N.C10H11NS.C9H12.C8H11N.C7H10N2.2C6H10N2.2C6H9NO.C6H9NS/c1-9(2)12-7-10-5-3-4-6-11(10)8-13-12;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-9-7;1-5(2)6-3-7-4-8-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-4-8-7-6;1-5(2)6-3-4-7-8-6;1-5(2)6-7-3-4-8-6/h3-9H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;2*3-5H,1-2H3,(H,7,8);3*3-5H,1-2H3
• InChIKey: RPVDNKGECWUPPJ-UHFFFAOYSA-N
• XLogP: 22.32
• TPSA: 186.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.88
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole?

The IUPAC name of cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole (CID 160694505) is cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole.

What is the SMILES notation for cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole?

The canonical SMILES for cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole is CC(C)c1cc2ccccc2cn1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccn[nH]1.CC(C)c1ccncn1.CC(C)c1ccno1.CC(C)c1ccon1.CC(C)c1cnc[nH]1.CC(C)c1nc2ccccc2s1.CC(C)c1nccs1.

What is the InChIKey of cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole?

The InChIKey is RPVDNKGECWUPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C10H11NS.C9H12.C8H11N.C7H10N2.2C6H10N2.2C6H9NO.C6H9NS/c1-9(2)12-7-10-5-3-4-6-11(10)8-13-12;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-9-7;1-5(2)6-3-7-4-8-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-4-8-7-6;1-5(2)6-3-4-7-8-6;1-5(2)6-7-3-4-8-6/h3-9H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;2*3-5H,1-2H3,(H,7,8);3*3-5H,1-2H3.

What are the key properties of cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole?

cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole has a molecular weight of 1281.88 g/mol, XLogP of 22.32, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 160694505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).