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

C16H19N5S — CID 70723298

IUPAC2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1[nH]cnc1-c1nccn1CCc1nc2c(s1)CCCC2
InChIInChI=1S/C16H19N5S/c1-11-15(19-10-18-11)16-17-7-9-21(16)8-6-14-20-12-4-2-3-5-13(12)22-14/h7,9-10H,2-6,8H2,1H3,(H,18,19)
InChIKeyBPYOACXIKDWTLM-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.16
Rot. Bonds4

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

2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 70723298) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID70723298
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1[nH]cnc1-c1nccn1CCc1nc2c(s1)CCCC2
InChIInChI=1S/C16H19N5S/c1-11-15(19-10-18-11)16-17-7-9-21(16)8-6-14-20-12-4-2-3-5-13(12)22-14/h7,9-10H,2-6,8H2,1H3,(H,18,19)
InChIKeyBPYOACXIKDWTLM-UHFFFAOYSA-N
XLogP3.16
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 70723298) is 2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole is Cc1[nH]cnc1-c1nccn1CCc1nc2c(s1)CCCC2.
What is the InChIKey of 2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is BPYOACXIKDWTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-11-15(19-10-18-11)16-17-7-9-21(16)8-6-14-20-12-4-2-3-5-13(12)22-14/h7,9-10H,2-6,8H2,1H3,(H,18,19).
What are the key properties of 2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 313.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 70723298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).