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

C24H22N2O4S3 — CID 3314054

IUPACN-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCOc1ccccc1CSc1nc2ccc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)cc2s1
InChIInChI=1S/C24H22N2O4S3/c1-30-21-6-4-3-5-17(21)15-31-24-26-20-12-9-18(14-22(20)32-24)25-23(27)13-16-7-10-19(11-8-16)33(2,28)29/h3-12,14H,13,15H2,1-2H3,(H,25,27)
InChIKeyNRQCPGNNNLBHOL-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.18
Rot. Bonds8

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

N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 3314054) has the molecular formula C24H22N2O4S3 and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID3314054
Molecular FormulaC24H22N2O4S3
Molecular Weight498.65 g/mol
Exact Mass498.07
IUPAC NameN-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCOc1ccccc1CSc1nc2ccc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)cc2s1
InChIInChI=1S/C24H22N2O4S3/c1-30-21-6-4-3-5-17(21)15-31-24-26-20-12-9-18(14-22(20)32-24)25-23(27)13-16-7-10-19(11-8-16)33(2,28)29/h3-12,14H,13,15H2,1-2H3,(H,25,27)
InChIKeyNRQCPGNNNLBHOL-UHFFFAOYSA-N
XLogP5.18
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 5020306
2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 5074035
N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide
CID 3714604
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 5038188
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135818
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819442
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 51336701
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
N-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 41139632

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 3314054) is N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide is COc1ccccc1CSc1nc2ccc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)cc2s1.
What is the InChIKey of N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is NRQCPGNNNLBHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S3/c1-30-21-6-4-3-5-17(21)15-31-24-26-20-12-9-18(14-22(20)32-24)25-23(27)13-16-7-10-19(11-8-16)33(2,28)29/h3-12,14H,13,15H2,1-2H3,(H,25,27).
What are the key properties of N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide?
N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 498.65 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 3314054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).