(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C19H17Br2ClN2OS — CID 166387295

IUPAC(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1Cc2c(Br)ccc(Br)c2CN1C(=O)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C19H17Br2ClN2OS/c1-11-8-13-14(16(21)4-3-15(13)20)10-24(11)19(25)23-6-7-26-18-5-2-12(22)9-17(18)23/h2-5,9,11H,6-8,10H2,1H3
InChIKeyZBNSAGZHMNGBJZ-UHFFFAOYSA-N
MW516.69 g/mol
LogP6.34
Rot. Bonds

About (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 166387295) has the molecular formula C19H17Br2ClN2OS and a molecular weight of 516.69 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID166387295
Molecular FormulaC19H17Br2ClN2OS
Molecular Weight516.69 g/mol
Exact Mass513.91
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1Cc2c(Br)ccc(Br)c2CN1C(=O)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C19H17Br2ClN2OS/c1-11-8-13-14(16(21)4-3-15(13)20)10-24(11)19(25)23-6-7-26-18-5-2-12(22)9-17(18)23/h2-5,9,11H,6-8,10H2,1H3
InChIKeyZBNSAGZHMNGBJZ-UHFFFAOYSA-N
XLogP6.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 166387295) is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC1Cc2c(Br)ccc(Br)c2CN1C(=O)N1CCSc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ZBNSAGZHMNGBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br2ClN2OS/c1-11-8-13-14(16(21)4-3-15(13)20)10-24(11)19(25)23-6-7-26-18-5-2-12(22)9-17(18)23/h2-5,9,11H,6-8,10H2,1H3.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 516.69 g/mol, XLogP of 6.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(5,8-dibromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 166387295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).