N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide

C17H16N2OS2 — CID 23613262

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(SCc3ccc(C)cc3)sc2c1
InChIInChI=1S/C17H16N2OS2/c1-11-3-5-13(6-4-11)10-21-17-19-15-8-7-14(18-12(2)20)9-16(15)22-17/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyQHBQCPOFMICKHM-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.86
Rot. Bonds4

About N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide

N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide (PubChem CID 23613262) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
PubChem CID23613262
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(SCc3ccc(C)cc3)sc2c1
InChIInChI=1S/C17H16N2OS2/c1-11-3-5-13(6-4-11)10-21-17-19-15-8-7-14(18-12(2)20)9-16(15)22-17/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyQHBQCPOFMICKHM-UHFFFAOYSA-N
XLogP4.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 5009481
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
N-[2-[2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 23914196
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
CID 4546732
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2751701
2-methyl-N-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 980090
N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 91270178
2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46269509

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide (CID 23613262) is N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide is CC(=O)Nc1ccc2nc(SCc3ccc(C)cc3)sc2c1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is QHBQCPOFMICKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c1-11-3-5-13(6-4-11)10-21-17-19-15-8-7-14(18-12(2)20)9-16(15)22-17/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 328.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 23613262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).