(6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole

C19H21BrN2S — CID 7025090

IUPAC(6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
SMILESCC(C)(C)[C@H]1CCc2c(sc3nc(-c4ccc(Br)cc4)cn23)C1
InChIInChI=1S/C19H21BrN2S/c1-19(2,3)13-6-9-16-17(10-13)23-18-21-15(11-22(16)18)12-4-7-14(20)8-5-12/h4-5,7-8,11,13H,6,9-10H2,1-3H3/t13-/m0/s1
InChIKeyHKHCKMRARIFWJD-ZDUSSCGKSA-N
MW389.36 g/mol
LogP5.98
Rot. Bonds1

About (6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole

(6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole (PubChem CID 7025090) has the molecular formula C19H21BrN2S and a molecular weight of 389.36 g/mol. Its IUPAC name is (6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name(6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
PubChem CID7025090
Molecular FormulaC19H21BrN2S
Molecular Weight389.36 g/mol
Exact Mass388.06
IUPAC Name(6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
SMILESCC(C)(C)[C@H]1CCc2c(sc3nc(-c4ccc(Br)cc4)cn23)C1
InChIInChI=1S/C19H21BrN2S/c1-19(2,3)13-6-9-16-17(10-13)23-18-21-15(11-22(16)18)12-4-7-14(20)8-5-12/h4-5,7-8,11,13H,6,9-10H2,1-3H3/t13-/m0/s1
InChIKeyHKHCKMRARIFWJD-ZDUSSCGKSA-N
XLogP5.98
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.36
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of (6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole (CID 7025090) is (6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for (6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for (6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole is CC(C)(C)[C@H]1CCc2c(sc3nc(-c4ccc(Br)cc4)cn23)C1.
What is the InChIKey of (6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole?
The InChIKey is HKHCKMRARIFWJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21BrN2S/c1-19(2,3)13-6-9-16-17(10-13)23-18-21-15(11-22(16)18)12-4-7-14(20)8-5-12/h4-5,7-8,11,13H,6,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of (6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole?
(6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole has a molecular weight of 389.36 g/mol, XLogP of 5.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 7025090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).