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

C21H16N2O2S2 — CID 135732210

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C21H16N2O2S2/c1-26-15-9-6-13(7-10-15)20(25)22-14-8-11-18(24)16(12-14)21-23-17-4-2-3-5-19(17)27-21/h2-12,24H,1H3,(H,22,25)
InChIKeyAFJUYQQHDCQNGT-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.64
Rot. Bonds4

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

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide (PubChem CID 135732210) has the molecular formula C21H16N2O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
PubChem CID135732210
Molecular FormulaC21H16N2O2S2
Molecular Weight392.51 g/mol
Exact Mass392.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C21H16N2O2S2/c1-26-15-9-6-13(7-10-15)20(25)22-14-8-11-18(24)16(12-14)21-23-17-4-2-3-5-19(17)27-21/h2-12,24H,1H3,(H,22,25)
InChIKeyAFJUYQQHDCQNGT-UHFFFAOYSA-N
XLogP5.64
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylsulfanylbenzamide
CID 135732209
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996
N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide
CID 135799721
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 2263777
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4245331
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 2282153
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
CID 135591872
4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5068021

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide (CID 135732210) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide?
The InChIKey is AFJUYQQHDCQNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S2/c1-26-15-9-6-13(7-10-15)20(25)22-14-8-11-18(24)16(12-14)21-23-17-4-2-3-5-19(17)27-21/h2-12,24H,1H3,(H,22,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide has a molecular weight of 392.51 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 135732210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).