(2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine

C21H14BrN3S — CID 41117985

IUPAC(2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine
SMILESBrc1ccc(C2=Nc3ccccc3S[C@@H]2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H14BrN3S/c22-14-11-9-13(10-12-14)19-20(26-18-8-4-3-7-17(18)23-19)21-24-15-5-1-2-6-16(15)25-21/h1-12,20H,(H,24,25)/t20-/m0/s1
InChIKeyZYWQQMRIMUXCKZ-FQEVSTJZSA-N
MW420.34 g/mol
LogP6.29
Rot. Bonds2

About (2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine

(2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine (PubChem CID 41117985) has the molecular formula C21H14BrN3S and a molecular weight of 420.34 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine.

Molecular Properties

Compound Name(2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine
PubChem CID41117985
Molecular FormulaC21H14BrN3S
Molecular Weight420.34 g/mol
Exact Mass419.01
IUPAC Name(2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine
SMILESBrc1ccc(C2=Nc3ccccc3S[C@@H]2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H14BrN3S/c22-14-11-9-13(10-12-14)19-20(26-18-8-4-3-7-17(18)23-19)21-24-15-5-1-2-6-16(15)25-21/h1-12,20H,(H,24,25)/t20-/m0/s1
InChIKeyZYWQQMRIMUXCKZ-FQEVSTJZSA-N
XLogP6.29
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine
CID 7113675
2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine
CID 5066473
2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-benzimidazole
CID 6934859
(4S)-4-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)pyrrolidin-2-one
CID 7080465
[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 1108846
2-cyclopenta-2,4-dien-1-yl-1H-benzimidazole
CID 15423365
[3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium
CID 6989750
(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 7773778
2-(6-bromonaphthalen-2-yl)-1H-benzimidazole
CID 115354152
2-[1-[(4-phenylphenyl)methyl]azetidin-3-yl]-1H-benzimidazole
CID 166392326
3-(1H-benzimidazol-2-yl)cyclohexan-1-one
CID 142693354
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine?
The IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine (CID 41117985) is (2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine.
What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine?
The canonical SMILES for (2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine is Brc1ccc(C2=Nc3ccccc3S[C@@H]2c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine?
The InChIKey is ZYWQQMRIMUXCKZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H14BrN3S/c22-14-11-9-13(10-12-14)19-20(26-18-8-4-3-7-17(18)23-19)21-24-15-5-1-2-6-16(15)25-21/h1-12,20H,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine?
(2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine has a molecular weight of 420.34 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine is sourced from PubChem (CID 41117985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).