N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide

C24H23N3O3S2 — CID 1001148

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C24H23N3O3S2/c1-16-5-4-6-20(13-16)27(32(3,29)30)15-23(28)25-19-10-8-18(9-11-19)24-26-21-12-7-17(2)14-22(21)31-24/h4-14H,15H2,1-3H3,(H,25,28)
InChIKeyGSSAXVCDAPTSKY-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.98
Rot. Bonds6

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 1001148) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
PubChem CID1001148
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C24H23N3O3S2/c1-16-5-4-6-20(13-16)27(32(3,29)30)15-23(28)25-19-10-8-18(9-11-19)24-26-21-12-7-17(2)14-22(21)31-24/h4-14H,15H2,1-3H3,(H,25,28)
InChIKeyGSSAXVCDAPTSKY-UHFFFAOYSA-N
XLogP4.98
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide (CID 1001148) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide is Cc1cccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is GSSAXVCDAPTSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-16-5-4-6-20(13-16)27(32(3,29)30)15-23(28)25-19-10-8-18(9-11-19)24-26-21-12-7-17(2)14-22(21)31-24/h4-14H,15H2,1-3H3,(H,25,28).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 465.60 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 1001148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).