N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide

C21H18N2OS2 — CID 8609498

IUPACN-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)Nc2nc3ccc4ccccc4c3s2)cc1
InChIInChI=1S/C21H18N2OS2/c1-14-6-9-16(10-7-14)25-13-12-19(24)23-21-22-18-11-8-15-4-2-3-5-17(15)20(18)26-21/h2-11H,12-13H2,1H3,(H,22,23,24)
InChIKeyMPCGBQIOCZQJKE-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.88
Rot. Bonds5

About N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide

N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 8609498) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID8609498
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC NameN-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)Nc2nc3ccc4ccccc4c3s2)cc1
InChIInChI=1S/C21H18N2OS2/c1-14-6-9-16(10-7-14)25-13-12-19(24)23-21-22-18-11-8-15-4-2-3-5-17(15)20(18)26-21/h2-11H,12-13H2,1H3,(H,22,23,24)
InChIKeyMPCGBQIOCZQJKE-UHFFFAOYSA-N
XLogP5.88
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzo[g][1,3]benzothiazol-2-ylbutanamide
CID 5054800
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7545480
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7545140
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254619
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254584
3-(4-methylphenyl)sulfanyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]propanamide
CID 44994114
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 4281794
N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3315961
3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
CID 7254576
N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 8609678
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3470440
ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324

Frequently Asked Questions

What is the IUPAC name of N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide (CID 8609498) is N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)Nc2nc3ccc4ccccc4c3s2)cc1.
What is the InChIKey of N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is MPCGBQIOCZQJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS2/c1-14-6-9-16(10-7-14)25-13-12-19(24)23-21-22-18-11-8-15-4-2-3-5-17(15)20(18)26-21/h2-11H,12-13H2,1H3,(H,22,23,24).
What are the key properties of N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide?
N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 378.52 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[g][1,3]benzothiazol-2-yl-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 8609498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).