N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide

C23H15ClN2O2S — CID 16549789

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2-c2nc3ccccc3s2)oc2c(Cl)cccc12
InChIInChI=1S/C23H15ClN2O2S/c1-13-14-8-6-9-16(24)21(14)28-20(13)22(27)25-17-10-3-2-7-15(17)23-26-18-11-4-5-12-19(18)29-23/h2-12H,1H3,(H,25,27)
InChIKeyLCZKKQIYJLLZLH-UHFFFAOYSA-N
MW418.91 g/mol
LogP6.92
Rot. Bonds3

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 16549789) has the molecular formula C23H15ClN2O2S and a molecular weight of 418.91 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide
PubChem CID16549789
Molecular FormulaC23H15ClN2O2S
Molecular Weight418.91 g/mol
Exact Mass418.05
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2-c2nc3ccccc3s2)oc2c(Cl)cccc12
InChIInChI=1S/C23H15ClN2O2S/c1-13-14-8-6-9-16(24)21(14)28-20(13)22(27)25-17-10-3-2-7-15(17)23-26-18-11-4-5-12-19(18)29-23/h2-12H,1H3,(H,25,27)
InChIKeyLCZKKQIYJLLZLH-UHFFFAOYSA-N
XLogP6.92
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.91
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-3-methyl-N-quinolin-2-yl-1-benzofuran-2-carboxamide
CID 8006377
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45029639
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide
CID 26181544
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 2235201
N-(4-bromo-2-methylphenyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 16546165
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
CID 739215
7-chloro-N-(6-chloro-1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 17423477
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 123563775
7-chloro-3-methyl-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 46543410
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17114714
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2235183

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide (CID 16549789) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccccc2-c2nc3ccccc3s2)oc2c(Cl)cccc12.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is LCZKKQIYJLLZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O2S/c1-13-14-8-6-9-16(24)21(14)28-20(13)22(27)25-17-10-3-2-7-15(17)23-26-18-11-4-5-12-19(18)29-23/h2-12H,1H3,(H,25,27).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 418.91 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16549789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).