N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide

C22H17ClN2OS2 — CID 17296174

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccccc1Cl)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H17ClN2OS2/c23-18-6-2-1-5-16(18)13-27-14-21(26)24-17-11-9-15(10-12-17)22-25-19-7-3-4-8-20(19)28-22/h1-12H,13-14H2,(H,24,26)
InChIKeySMONCOLMYMZBQS-UHFFFAOYSA-N
MW424.98 g/mol
LogP6.49
Rot. Bonds6

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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide (PubChem CID 17296174) has the molecular formula C22H17ClN2OS2 and a molecular weight of 424.98 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
PubChem CID17296174
Molecular FormulaC22H17ClN2OS2
Molecular Weight424.98 g/mol
Exact Mass424.05
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccccc1Cl)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H17ClN2OS2/c23-18-6-2-1-5-16(18)13-27-14-21(26)24-17-11-9-15(10-12-17)22-25-19-7-3-4-8-20(19)28-22/h1-12H,13-14H2,(H,24,26)
InChIKeySMONCOLMYMZBQS-UHFFFAOYSA-N
XLogP6.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.98
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 31527103
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 1231029
N-[4-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methoxyacetamide
CID 38328922
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(benzylamino)acetamide
CID 155808483
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 5303623
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide
CID 136637994
N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide
CID 68701204
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 2216354
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 2738352
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 17444380

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide (CID 17296174) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccccc1Cl)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide?
The InChIKey is SMONCOLMYMZBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2OS2/c23-18-6-2-1-5-16(18)13-27-14-21(26)24-17-11-9-15(10-12-17)22-25-19-7-3-4-8-20(19)28-22/h1-12H,13-14H2,(H,24,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide has a molecular weight of 424.98 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 17296174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).