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

C22H18N2O2S — CID 135436945

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c(C)c1
InChIInChI=1S/C22H18N2O2S/c1-13-7-9-16(14(2)11-13)21(26)23-15-8-10-17(19(25)12-15)22-24-18-5-3-4-6-20(18)27-22/h3-12,25H,1-2H3,(H,23,26)
InChIKeyNBXMTMFXZYMKMP-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.54
Rot. Bonds3

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

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,4-dimethylbenzamide (PubChem CID 135436945) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,4-dimethylbenzamide
PubChem CID135436945
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c(C)c1
InChIInChI=1S/C22H18N2O2S/c1-13-7-9-16(14(2)11-13)21(26)23-15-8-10-17(19(25)12-15)22-24-18-5-3-4-6-20(18)27-22/h3-12,25H,1-2H3,(H,23,26)
InChIKeyNBXMTMFXZYMKMP-UHFFFAOYSA-N
XLogP5.54
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.54
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]-2,4-dimethylbenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,4-dimethylbenzamide (CID 135436945) is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c(C)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,4-dimethylbenzamide?
The InChIKey is NBXMTMFXZYMKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-13-7-9-16(14(2)11-13)21(26)23-15-8-10-17(19(25)12-15)22-24-18-5-3-4-6-20(18)27-22/h3-12,25H,1-2H3,(H,23,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,4-dimethylbenzamide?
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,4-dimethylbenzamide has a molecular weight of 374.47 g/mol, XLogP of 5.54, 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]-2,4-dimethylbenzamide is sourced from PubChem (CID 135436945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).