4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole

C17H21N5S — CID 56705549

IUPAC4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCCc1nc(-c2nccn2C2CCCc3sc(C)nc32)c(C)[nH]1
InChIInChI=1S/C17H21N5S/c1-4-14-19-10(2)15(21-14)17-18-8-9-22(17)12-6-5-7-13-16(12)20-11(3)23-13/h8-9,12H,4-7H2,1-3H3,(H,19,21)
InChIKeyGILZVQCVRBCQPR-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.83
Rot. Bonds3

About 4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole

4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 56705549) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID56705549
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCCc1nc(-c2nccn2C2CCCc3sc(C)nc32)c(C)[nH]1
InChIInChI=1S/C17H21N5S/c1-4-14-19-10(2)15(21-14)17-18-8-9-22(17)12-6-5-7-13-16(12)20-11(3)23-13/h8-9,12H,4-7H2,1-3H3,(H,19,21)
InChIKeyGILZVQCVRBCQPR-UHFFFAOYSA-N
XLogP3.83
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 56705549) is 4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole is CCc1nc(-c2nccn2C2CCCc3sc(C)nc32)c(C)[nH]1.
What is the InChIKey of 4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is GILZVQCVRBCQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-4-14-19-10(2)15(21-14)17-18-8-9-22(17)12-6-5-7-13-16(12)20-11(3)23-13/h8-9,12H,4-7H2,1-3H3,(H,19,21).
What are the key properties of 4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 327.46 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 56705549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).