1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole

C22H12ClN3S2 — CID 134843312

IUPAC1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole
SMILESClc1ccc2c(c1)sc1nc(-c3ccccc3)c(-c3nc4ccccc4s3)n12
InChIInChI=1S/C22H12ClN3S2/c23-14-10-11-16-18(12-14)28-22-25-19(13-6-2-1-3-7-13)20(26(16)22)21-24-15-8-4-5-9-17(15)27-21/h1-12H
InChIKeyDRTQQRRNBGWVIN-UHFFFAOYSA-N
MW417.95 g/mol
LogP7.15
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole

1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole (PubChem CID 134843312) has the molecular formula C22H12ClN3S2 and a molecular weight of 417.95 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole
PubChem CID134843312
Molecular FormulaC22H12ClN3S2
Molecular Weight417.95 g/mol
Exact Mass417.02
IUPAC Name1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole
SMILESClc1ccc2c(c1)sc1nc(-c3ccccc3)c(-c3nc4ccccc4s3)n12
InChIInChI=1S/C22H12ClN3S2/c23-14-10-11-16-18(12-14)28-22-25-19(13-6-2-1-3-7-13)20(26(16)22)21-24-15-8-4-5-9-17(15)27-21/h1-12H
InChIKeyDRTQQRRNBGWVIN-UHFFFAOYSA-N
XLogP7.15
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.95
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-1-(4-methoxyphenyl)-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 176904355
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide
CID 42811291
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-chloro-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 15134484
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methanol
CID 15580444
1-(2,4-dimethoxyphenyl)-6-ethoxy-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 155816074
3-chlorobenzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723176
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
2-methyl-1-phenylimidazo[2,1-b][1,3]benzothiazole
CID 142553581
2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1,3-benzothiazole
CID 132527612

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole (CID 134843312) is 1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole is Clc1ccc2c(c1)sc1nc(-c3ccccc3)c(-c3nc4ccccc4s3)n12.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole?
The InChIKey is DRTQQRRNBGWVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClN3S2/c23-14-10-11-16-18(12-14)28-22-25-19(13-6-2-1-3-7-13)20(26(16)22)21-24-15-8-4-5-9-17(15)27-21/h1-12H.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole?
1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole has a molecular weight of 417.95 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 134843312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).