N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide

C23H20N2OS2 — CID 41147462

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C23H20N2OS2/c1-15(2)27-19-12-10-16(11-13-19)22(26)24-18-7-5-6-17(14-18)23-25-20-8-3-4-9-21(20)28-23/h3-15H,1-2H3,(H,24,26)
InChIKeyUNKKYJNIHUZNJU-UHFFFAOYSA-N
MW404.56 g/mol
LogP6.72
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide (PubChem CID 41147462) has the molecular formula C23H20N2OS2 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
PubChem CID41147462
Molecular FormulaC23H20N2OS2
Molecular Weight404.56 g/mol
Exact Mass404.10
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C23H20N2OS2/c1-15(2)27-19-12-10-16(11-13-19)22(26)24-18-7-5-6-17(14-18)23-25-20-8-3-4-9-21(20)28-23/h3-15H,1-2H3,(H,24,26)
InChIKeyUNKKYJNIHUZNJU-UHFFFAOYSA-N
XLogP6.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 8701123
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 2902322
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 7096358
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 34313277
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 3454814
(2R)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1107338
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 135732210
1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
CID 121082236

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide (CID 41147462) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide is CC(C)Sc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide?
The InChIKey is UNKKYJNIHUZNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS2/c1-15(2)27-19-12-10-16(11-13-19)22(26)24-18-7-5-6-17(14-18)23-25-20-8-3-4-9-21(20)28-23/h3-15H,1-2H3,(H,24,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide has a molecular weight of 404.56 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 41147462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).