2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole

C14H19NS — CID 135130168

IUPAC2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole
SMILESCc1nc2c(C(C)C)c(C(C)C)ccc2s1
InChIInChI=1S/C14H19NS/c1-8(2)11-6-7-12-14(13(11)9(3)4)15-10(5)16-12/h6-9H,1-5H3
InChIKeyXJWOECUSSONNTD-UHFFFAOYSA-N
MW233.38 g/mol
LogP4.85
Rot. Bonds2

About 2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole

2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole (PubChem CID 135130168) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is 2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole
PubChem CID135130168
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole
SMILESCc1nc2c(C(C)C)c(C(C)C)ccc2s1
InChIInChI=1S/C14H19NS/c1-8(2)11-6-7-12-14(13(11)9(3)4)15-10(5)16-12/h6-9H,1-5H3
InChIKeyXJWOECUSSONNTD-UHFFFAOYSA-N
XLogP4.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole (CID 135130168) is 2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole is Cc1nc2c(C(C)C)c(C(C)C)ccc2s1.
What is the InChIKey of 2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole?
The InChIKey is XJWOECUSSONNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-8(2)11-6-7-12-14(13(11)9(3)4)15-10(5)16-12/h6-9H,1-5H3.
What are the key properties of 2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole?
2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole has a molecular weight of 233.38 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 135130168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).