N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide

C22H16ClN3O3S — CID 46290875

IUPACN-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide
SMILESO=C(COc1ccc(Cl)cc1)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C22H16ClN3O3S/c23-15-6-9-17(10-7-15)29-13-20(27)24-16-8-11-18-19(12-16)30-22(25-18)26-21(28)14-4-2-1-3-5-14/h1-12H,13H2,(H,24,27)(H,25,26,28)
InChIKeyKTOWXNLONASVMZ-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.22
Rot. Bonds6

About N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide

N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 46290875) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide
PubChem CID46290875
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC NameN-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide
SMILESO=C(COc1ccc(Cl)cc1)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C22H16ClN3O3S/c23-15-6-9-17(10-7-15)29-13-20(27)24-16-8-11-18-19(12-16)30-22(25-18)26-21(28)14-4-2-1-3-5-14/h1-12H,13H2,(H,24,27)(H,25,26,28)
InChIKeyKTOWXNLONASVMZ-UHFFFAOYSA-N
XLogP5.22
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
N-[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46290872
4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5104279
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127421
2-(4-benzoylphenoxy)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 2550667
N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127420
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 953564
N-(2-benzamido-1,3-benzothiazol-6-yl)-5-chloro-1H-indole-2-carboxamide
CID 46290900
2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide
CID 30859261
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide (CID 46290875) is N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide is O=C(COc1ccc(Cl)cc1)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1.
What is the InChIKey of N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is KTOWXNLONASVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c23-15-6-9-17(10-7-15)29-13-20(27)24-16-8-11-18-19(12-16)30-22(25-18)26-21(28)14-4-2-1-3-5-14/h1-12H,13H2,(H,24,27)(H,25,26,28).
What are the key properties of N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide?
N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 437.91 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 46290875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).