N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide

C19H20N2OS2 — CID 7545480

IUPACN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)Nc2nc3cc(C)cc(C)c3s2)cc1
InChIInChI=1S/C19H20N2OS2/c1-12-4-6-15(7-5-12)23-9-8-17(22)21-19-20-16-11-13(2)10-14(3)18(16)24-19/h4-7,10-11H,8-9H2,1-3H3,(H,20,21,22)
InChIKeyMPFGBVWZZASOCV-UHFFFAOYSA-N
MW356.52 g/mol
LogP5.34
Rot. Bonds5

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 7545480) has the molecular formula C19H20N2OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID7545480
Molecular FormulaC19H20N2OS2
Molecular Weight356.52 g/mol
Exact Mass356.10
IUPAC NameN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)Nc2nc3cc(C)cc(C)c3s2)cc1
InChIInChI=1S/C19H20N2OS2/c1-12-4-6-15(7-5-12)23-9-8-17(22)21-19-20-16-11-13(2)10-14(3)18(16)24-19/h4-7,10-11H,8-9H2,1-3H3,(H,20,21,22)
InChIKeyMPFGBVWZZASOCV-UHFFFAOYSA-N
XLogP5.34
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide
CID 7600122
N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide
CID 8609498
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320662
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7545140
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 43988945
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3470440
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254584
N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 8609678
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927743
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254619
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254572
3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
CID 7254576

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide (CID 7545480) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)Nc2nc3cc(C)cc(C)c3s2)cc1.
What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is MPFGBVWZZASOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS2/c1-12-4-6-15(7-5-12)23-9-8-17(22)21-19-20-16-11-13(2)10-14(3)18(16)24-19/h4-7,10-11H,8-9H2,1-3H3,(H,20,21,22).
What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 356.52 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 7545480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).