N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide

C19H16N2O3S3 — CID 45270516

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N2O3S3/c1-12-11-25-19(17(12)18-20-15-5-3-4-6-16(15)26-18)21-27(22,23)14-9-7-13(24-2)8-10-14/h3-11,21H,1-2H3
InChIKeyUDZRKYJBCBRYNW-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.14
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 45270516) has the molecular formula C19H16N2O3S3 and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide
PubChem CID45270516
Molecular FormulaC19H16N2O3S3
Molecular Weight416.55 g/mol
Exact Mass416.03
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N2O3S3/c1-12-11-25-19(17(12)18-20-15-5-3-4-6-16(15)26-18)21-27(22,23)14-9-7-13(24-2)8-10-14/h3-11,21H,1-2H3
InChIKeyUDZRKYJBCBRYNW-UHFFFAOYSA-N
XLogP5.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 2118309
N-[3-(1,3-benzothiazol-2-yl)-2-thienyl]-N'-(2-methoxyphenyl)urea
CID 2815637
Benzothiazole, 2-[2-(4-methoxyphenylsulfonyl)ethyl]-
CID 578517
N-(1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide
CID 711108
(6-Ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide
CID 129012500
N-[2-(6-Ethoxy-benzothiazol-2-ylsulfanyl)-ethyl]-benzenesulfonamide
CID 1951158
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylmethanesulfonamide
CID 2205532
N-(3-(benzo[d]thiazol-2-yl)thiophen-2-yl)-4''-methoxybiphenyl-4-sulfonamide
CID 44219672
Benzenesulfonamide, N-[4-methoxy-4-(6-methoxy-2-benzothiazolyl)-2,5-cyclohexadien-1-ylidene]-4-methyl-
CID 10275005
2-[1-(3,4-Dimethoxyphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 8068610
3-methoxy-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 3241875
3-[2-[(E,3E)-3-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 44584944

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide (CID 45270516) is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is UDZRKYJBCBRYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S3/c1-12-11-25-19(17(12)18-20-15-5-3-4-6-16(15)26-18)21-27(22,23)14-9-7-13(24-2)8-10-14/h3-11,21H,1-2H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 416.55 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 45270516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).