(2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine

C21H15N3S — CID 7113675

IUPAC(2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine
SMILESc1ccc(C2=Nc3ccccc3S[C@H]2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H15N3S/c1-2-8-14(9-3-1)19-20(25-18-13-7-6-12-17(18)22-19)21-23-15-10-4-5-11-16(15)24-21/h1-13,20H,(H,23,24)/t20-/m1/s1
InChIKeyJIHQIRFYNAQVNT-HXUWFJFHSA-N
MW341.44 g/mol
LogP5.53
Rot. Bonds2

About (2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine

(2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine (PubChem CID 7113675) has the molecular formula C21H15N3S and a molecular weight of 341.44 g/mol. Its IUPAC name is (2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine.

Molecular Properties

Compound Name(2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine
PubChem CID7113675
Molecular FormulaC21H15N3S
Molecular Weight341.44 g/mol
Exact Mass341.10
IUPAC Name(2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine
SMILESc1ccc(C2=Nc3ccccc3S[C@H]2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H15N3S/c1-2-8-14(9-3-1)19-20(25-18-13-7-6-12-17(18)22-19)21-23-15-10-4-5-11-16(15)24-21/h1-13,20H,(H,23,24)/t20-/m1/s1
InChIKeyJIHQIRFYNAQVNT-HXUWFJFHSA-N
XLogP5.53
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)-2H-1,4-benzothiazine
CID 5066473
(2S)-2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-2H-1,4-benzothiazine
CID 41117985
2-cyclopenta-2,4-dien-1-yl-1H-benzimidazole
CID 15423365
2-[1-[(4-phenylphenyl)methyl]azetidin-3-yl]-1H-benzimidazole
CID 166392326
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
2-phenyl-1H-benzimidazole;zinc
CID 174639851
4-(1H-benzimidazol-2-yl)cyclohexane-1-carboxylic acid
CID 116985498
2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121
3-(1H-benzimidazol-2-yl)cyclohexan-1-one
CID 142693354
2-[1-(4-phenylphenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole
CID 91129152
2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-benzimidazole
CID 11448029

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine?
The IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine (CID 7113675) is (2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine.
What is the SMILES notation for (2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine?
The canonical SMILES for (2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine is c1ccc(C2=Nc3ccccc3S[C@H]2c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine?
The InChIKey is JIHQIRFYNAQVNT-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H15N3S/c1-2-8-14(9-3-1)19-20(25-18-13-7-6-12-17(18)22-19)21-23-15-10-4-5-11-16(15)24-21/h1-13,20H,(H,23,24)/t20-/m1/s1.
What are the key properties of (2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine?
(2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine has a molecular weight of 341.44 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-benzimidazol-2-yl)-3-phenyl-2H-1,4-benzothiazine is sourced from PubChem (CID 7113675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).