N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide

C23H18ClFN2OS2 — CID 121028621

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide
SMILESCC1CCc2c(sc(NC(=O)c3c(F)cccc3Cl)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C23H18ClFN2OS2/c1-12-9-10-13-18(11-12)30-23(27-21(28)20-14(24)5-4-6-15(20)25)19(13)22-26-16-7-2-3-8-17(16)29-22/h2-8,12H,9-11H2,1H3,(H,27,28)
InChIKeyGJCXLGMSSJYZNH-UHFFFAOYSA-N
MW457.00 g/mol
LogP7.19
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide (PubChem CID 121028621) has the molecular formula C23H18ClFN2OS2 and a molecular weight of 457.00 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide
PubChem CID121028621
Molecular FormulaC23H18ClFN2OS2
Molecular Weight457.00 g/mol
Exact Mass456.05
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide
SMILESCC1CCc2c(sc(NC(=O)c3c(F)cccc3Cl)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C23H18ClFN2OS2/c1-12-9-10-13-18(11-12)30-23(27-21(28)20-14(24)5-4-6-15(20)25)19(13)22-26-16-7-2-3-8-17(16)29-22/h2-8,12H,9-11H2,1H3,(H,27,28)
InChIKeyGJCXLGMSSJYZNH-UHFFFAOYSA-N
XLogP7.19
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 43980960
methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 3259528
N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide
CID 41099900
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 43980620
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethylsulfonylbenzamide
CID 44989692
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 43980729
N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 40888477
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 121028607
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043960
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043204
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 121028669
N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine
CID 41043803

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide (CID 121028621) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide is CC1CCc2c(sc(NC(=O)c3c(F)cccc3Cl)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide?
The InChIKey is GJCXLGMSSJYZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2OS2/c1-12-9-10-13-18(11-12)30-23(27-21(28)20-14(24)5-4-6-15(20)25)19(13)22-26-16-7-2-3-8-17(16)29-22/h2-8,12H,9-11H2,1H3,(H,27,28).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide?
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide has a molecular weight of 457.00 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 121028621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).