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

C18H18N2O3S2 — CID 110620089

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CCS(C)(=O)=O)cc3)sc2c1
InChIInChI=1S/C18H18N2O3S2/c1-12-3-8-15-16(11-12)24-18(20-15)13-4-6-14(7-5-13)19-17(21)9-10-25(2,22)23/h3-8,11H,9-10H2,1-2H3,(H,19,21)
InChIKeyGCOHKSGVMUEYPR-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.64
Rot. Bonds5

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

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide (PubChem CID 110620089) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide
PubChem CID110620089
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CCS(C)(=O)=O)cc3)sc2c1
InChIInChI=1S/C18H18N2O3S2/c1-12-3-8-15-16(11-12)24-18(20-15)13-4-6-14(7-5-13)19-17(21)9-10-25(2,22)23/h3-8,11H,9-10H2,1-2H3,(H,19,21)
InChIKeyGCOHKSGVMUEYPR-UHFFFAOYSA-N
XLogP3.64
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51342590
4-(4-methoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 41273714
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
4-(butanoylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2952764
4-acetamido-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 35626405
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51342824
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide
CID 22304901
2-[(4-chlorophenyl)sulfonylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 25036137
2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1280179

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide (CID 110620089) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide is Cc1ccc2nc(-c3ccc(NC(=O)CCS(C)(=O)=O)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide?
The InChIKey is GCOHKSGVMUEYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-12-3-8-15-16(11-12)24-18(20-15)13-4-6-14(7-5-13)19-17(21)9-10-25(2,22)23/h3-8,11H,9-10H2,1-2H3,(H,19,21).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide has a molecular weight of 374.49 g/mol, XLogP of 3.64, 5 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]-3-methylsulfonylpropanamide is sourced from PubChem (CID 110620089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).