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

C19H15FN2O2S3 — CID 45272244

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1F
InChIInChI=1S/C19H15FN2O2S3/c1-11-7-8-13(9-14(11)20)27(23,24)22-19-17(12(2)10-25-19)18-21-15-5-3-4-6-16(15)26-18/h3-10,22H,1-2H3
InChIKeyQQNZHDMOHGPUCF-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.58
Rot. Bonds4

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

N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 45272244) has the molecular formula C19H15FN2O2S3 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide
PubChem CID45272244
Molecular FormulaC19H15FN2O2S3
Molecular Weight418.54 g/mol
Exact Mass418.03
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1F
InChIInChI=1S/C19H15FN2O2S3/c1-11-7-8-13(9-14(11)20)27(23,24)22-19-17(12(2)10-25-19)18-21-15-5-3-4-6-16(15)26-18/h3-10,22H,1-2H3
InChIKeyQQNZHDMOHGPUCF-UHFFFAOYSA-N
XLogP5.58
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide (CID 45272244) is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1F.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is QQNZHDMOHGPUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S3/c1-11-7-8-13(9-14(11)20)27(23,24)22-19-17(12(2)10-25-19)18-21-15-5-3-4-6-16(15)26-18/h3-10,22H,1-2H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 418.54 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 45272244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).