N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C22H11Cl3N2OS2 — CID 3888323

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C22H11Cl3N2OS2/c23-12-6-7-13-18(10-12)29-20(19(13)25)21(28)26-16-9-11(5-8-14(16)24)22-27-15-3-1-2-4-17(15)30-22/h1-10H,(H,26,28)
InChIKeyMUORVEOMTOKQLN-UHFFFAOYSA-N
MW489.84 g/mol
LogP8.39
Rot. Bonds3

About N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 3888323) has the molecular formula C22H11Cl3N2OS2 and a molecular weight of 489.84 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID3888323
Molecular FormulaC22H11Cl3N2OS2
Molecular Weight489.84 g/mol
Exact Mass487.94
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C22H11Cl3N2OS2/c23-12-6-7-13-18(10-12)29-20(19(13)25)21(28)26-16-9-11(5-8-14(16)24)22-27-15-3-1-2-4-17(15)30-22/h1-10H,(H,26,28)
InChIKeyMUORVEOMTOKQLN-UHFFFAOYSA-N
XLogP8.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.84
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-bromobenzamide
CID 2283555
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-chloroacetamide
CID 91683689
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]butanamide
CID 739213
N-(2-aminophenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 91687360
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 5038719
3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3897060
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
3,6-dichloro-N-naphthalen-1-yl-1-benzothiophene-2-carboxamide
CID 3114628
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
CID 3120632

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 3888323) is N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is MUORVEOMTOKQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl3N2OS2/c23-12-6-7-13-18(10-12)29-20(19(13)25)21(28)26-16-9-11(5-8-14(16)24)22-27-15-3-1-2-4-17(15)30-22/h1-10H,(H,26,28).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 489.84 g/mol, XLogP of 8.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3888323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).