N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide

C22H17ClN2O3S — CID 26181544

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc(Cl)c1OC
InChIInChI=1S/C22H17ClN2O3S/c1-27-18-12-13(11-15(23)20(18)28-2)21(26)24-16-8-4-3-7-14(16)22-25-17-9-5-6-10-19(17)29-22/h3-12H,1-2H3,(H,24,26)
InChIKeySYOKNKQNVAITPG-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.89
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide (PubChem CID 26181544) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide
PubChem CID26181544
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc(Cl)c1OC
InChIInChI=1S/C22H17ClN2O3S/c1-27-18-12-13(11-15(23)20(18)28-2)21(26)24-16-8-4-3-7-14(16)22-25-17-9-5-6-10-19(17)29-22/h3-12H,1-2H3,(H,24,26)
InChIKeySYOKNKQNVAITPG-UHFFFAOYSA-N
XLogP5.89
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide
CID 26181557
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide
CID 3994584
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364682
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 2235201
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3,5-dimethoxybenzamide
CID 22778187
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-fluoro-3-methoxypyridine-4-carboxamide
CID 167844091
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
CID 4569294
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
3-chloro-4,5-dimethoxy-N-quinolin-5-ylbenzamide
CID 17396837
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17116598

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide (CID 26181544) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide is COc1cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc(Cl)c1OC.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide?
The InChIKey is SYOKNKQNVAITPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-27-18-12-13(11-15(23)20(18)28-2)21(26)24-16-8-4-3-7-14(16)22-25-17-9-5-6-10-19(17)29-22/h3-12H,1-2H3,(H,24,26).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide has a molecular weight of 424.91 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide is sourced from PubChem (CID 26181544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).