2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole

C20H14ClN3S — CID 56680422

IUPAC2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
SMILESClc1ccc(-c2nc3sc4ccccc4n3c2Cn2cccc2)cc1
InChIInChI=1S/C20H14ClN3S/c21-15-9-7-14(8-10-15)19-17(13-23-11-3-4-12-23)24-16-5-1-2-6-18(16)25-20(24)22-19/h1-12H,13H2
InChIKeyDDNGDPYOSHMMDY-UHFFFAOYSA-N
MW363.87 g/mol
LogP5.72
Rot. Bonds3

About 2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole

2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole (PubChem CID 56680422) has the molecular formula C20H14ClN3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
PubChem CID56680422
Molecular FormulaC20H14ClN3S
Molecular Weight363.87 g/mol
Exact Mass363.06
IUPAC Name2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
SMILESClc1ccc(-c2nc3sc4ccccc4n3c2Cn2cccc2)cc1
InChIInChI=1S/C20H14ClN3S/c21-15-9-7-14(8-10-15)19-17(13-23-11-3-4-12-23)24-16-5-1-2-6-18(16)25-20(24)22-19/h1-12H,13H2
InChIKeyDDNGDPYOSHMMDY-UHFFFAOYSA-N
XLogP5.72
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.87
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole (CID 56680422) is 2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole is Clc1ccc(-c2nc3sc4ccccc4n3c2Cn2cccc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The InChIKey is DDNGDPYOSHMMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3S/c21-15-9-7-14(8-10-15)19-17(13-23-11-3-4-12-23)24-16-5-1-2-6-18(16)25-20(24)22-19/h1-12H,13H2.
What are the key properties of 2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole has a molecular weight of 363.87 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 56680422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).