(3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

C37H28Cl4N2O4S2 — CID 159122153

IUPAC(3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESO=C(c1cc(Cl)c(O)c(Cl)c1)N1CCSc2ccccc21.O=C(c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)N1CCSc2ccccc21
InChIInChI=1S/C22H17Cl2NO2S.C15H11Cl2NO2S/c23-17-12-16(13-18(24)21(17)27-14-15-6-2-1-3-7-15)22(26)25-10-11-28-20-9-5-4-8-19(20)25;16-10-7-9(8-11(17)14(10)19)15(20)18-5-6-21-13-4-2-1-3-12(13)18/h1-9,12-13H,10-11,14H2;1-4,7-8,19H,5-6H2
InChIKeyKFVFIHOWBAXENS-UHFFFAOYSA-N
MW770.59 g/mol
LogP10.78
Rot. Bonds5

About (3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

(3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (PubChem CID 159122153) has the molecular formula C37H28Cl4N2O4S2 and a molecular weight of 770.59 g/mol. Its IUPAC name is (3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
PubChem CID159122153
Molecular FormulaC37H28Cl4N2O4S2
Molecular Weight770.59 g/mol
Exact Mass768.02
IUPAC Name(3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESO=C(c1cc(Cl)c(O)c(Cl)c1)N1CCSc2ccccc21.O=C(c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)N1CCSc2ccccc21
InChIInChI=1S/C22H17Cl2NO2S.C15H11Cl2NO2S/c23-17-12-16(13-18(24)21(17)27-14-15-6-2-1-3-7-15)22(26)25-10-11-28-20-9-5-4-8-19(20)25;16-10-7-9(8-11(17)14(10)19)15(20)18-5-6-21-13-4-2-1-3-12(13)18/h1-9,12-13H,10-11,14H2;1-4,7-8,19H,5-6H2
InChIKeyKFVFIHOWBAXENS-UHFFFAOYSA-N
XLogP10.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.59
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (CID 159122153) is (3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.
What is the SMILES notation for (3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The canonical SMILES for (3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCSc2ccccc21.O=C(c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)N1CCSc2ccccc21.
What is the InChIKey of (3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The InChIKey is KFVFIHOWBAXENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO2S.C15H11Cl2NO2S/c23-17-12-16(13-18(24)21(17)27-14-15-6-2-1-3-7-15)22(26)25-10-11-28-20-9-5-4-8-19(20)25;16-10-7-9(8-11(17)14(10)19)15(20)18-5-6-21-13-4-2-1-3-12(13)18/h1-9,12-13H,10-11,14H2;1-4,7-8,19H,5-6H2.
What are the key properties of (3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
(3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone has a molecular weight of 770.59 g/mol, XLogP of 10.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is sourced from PubChem (CID 159122153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).