N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide

C22H18N2O2S2 — CID 135410528

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C22H18N2O2S2/c1-2-27-19-9-5-3-7-16(19)21(26)23-14-11-12-15(18(25)13-14)22-24-17-8-4-6-10-20(17)28-22/h3-13,25H,2H2,1H3,(H,23,26)
InChIKeyPPUHDSHPYLHLBY-UHFFFAOYSA-N
MW406.53 g/mol
LogP6.03
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide (PubChem CID 135410528) has the molecular formula C22H18N2O2S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide
PubChem CID135410528
Molecular FormulaC22H18N2O2S2
Molecular Weight406.53 g/mol
Exact Mass406.08
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C22H18N2O2S2/c1-2-27-19-9-5-3-7-16(19)21(26)23-14-11-12-15(18(25)13-14)22-24-17-8-4-6-10-20(17)28-22/h3-13,25H,2H2,1H3,(H,23,26)
InChIKeyPPUHDSHPYLHLBY-UHFFFAOYSA-N
XLogP6.03
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide (CID 135410528) is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide is CCSc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide?
The InChIKey is PPUHDSHPYLHLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S2/c1-2-27-19-9-5-3-7-16(19)21(26)23-14-11-12-15(18(25)13-14)22-24-17-8-4-6-10-20(17)28-22/h3-13,25H,2H2,1H3,(H,23,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide?
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide has a molecular weight of 406.53 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-ethylsulfanylbenzamide is sourced from PubChem (CID 135410528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).