4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole

C13H12N2S — CID 165066402

IUPAC4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole
SMILESCc1c[nH]c(C)c1-c1cccc2scnc12
InChIInChI=1S/C13H12N2S/c1-8-6-14-9(2)12(8)10-4-3-5-11-13(10)15-7-16-11/h3-7,14H,1-2H3
InChIKeySANRLBCIRGPGHZ-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.91
Rot. Bonds1

About 4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole

4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole (PubChem CID 165066402) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole
PubChem CID165066402
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole
SMILESCc1c[nH]c(C)c1-c1cccc2scnc12
InChIInChI=1S/C13H12N2S/c1-8-6-14-9(2)12(8)10-4-3-5-11-13(10)15-7-16-11/h3-7,14H,1-2H3
InChIKeySANRLBCIRGPGHZ-UHFFFAOYSA-N
XLogP3.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole?
The IUPAC name of 4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole (CID 165066402) is 4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole?
The canonical SMILES for 4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole is Cc1c[nH]c(C)c1-c1cccc2scnc12.
What is the InChIKey of 4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole?
The InChIKey is SANRLBCIRGPGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-8-6-14-9(2)12(8)10-4-3-5-11-13(10)15-7-16-11/h3-7,14H,1-2H3.
What are the key properties of 4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole?
4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole has a molecular weight of 228.32 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 165066402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).