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

C21H16N2O2S — CID 1104006

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C21H16N2O2S/c1-13-6-2-3-7-15(13)20(25)22-14-10-11-16(18(24)12-14)21-23-17-8-4-5-9-19(17)26-21/h2-12,24H,1H3,(H,22,25)
InChIKeyMKSJPJSSIYLCHA-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.23
Rot. Bonds3

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

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide (PubChem CID 1104006) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide
PubChem CID1104006
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C21H16N2O2S/c1-13-6-2-3-7-15(13)20(25)22-14-10-11-16(18(24)12-14)21-23-17-8-4-5-9-19(17)26-21/h2-12,24H,1H3,(H,22,25)
InChIKeyMKSJPJSSIYLCHA-UHFFFAOYSA-N
XLogP5.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide (CID 1104006) is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide?
The InChIKey is MKSJPJSSIYLCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-13-6-2-3-7-15(13)20(25)22-14-10-11-16(18(24)12-14)21-23-17-8-4-5-9-19(17)26-21/h2-12,24H,1H3,(H,22,25).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide?
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide has a molecular weight of 360.44 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-methylbenzamide is sourced from PubChem (CID 1104006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).