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

C22H17ClN2O3S — CID 1048170

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1OC
InChIInChI=1S/C22H17ClN2O3S/c1-27-18-10-8-13(12-19(18)28-2)21(26)24-17-11-14(7-9-15(17)23)22-25-16-5-3-4-6-20(16)29-22/h3-12H,1-2H3,(H,24,26)
InChIKeyPDLBVHGZQUZTQY-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.89
Rot. Bonds5

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

N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide (PubChem CID 1048170) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
PubChem CID1048170
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1OC
InChIInChI=1S/C22H17ClN2O3S/c1-27-18-10-8-13(12-19(18)28-2)21(26)24-17-11-14(7-9-15(17)23)22-25-16-5-3-4-6-20(16)29-22/h3-12H,1-2H3,(H,24,26)
InChIKeyPDLBVHGZQUZTQY-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-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide
CID 157041383
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
CID 4569294
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
CID 3934866
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-chloro-4-(hydroxyamino)benzamide
CID 88990043
N-[4-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,5-dimethoxybenzamide
CID 46364004
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide
CID 3994584
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-chloro-2-methoxybenzamide
CID 2276469
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
CID 17132014

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide (CID 1048170) is N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1OC.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide?
The InChIKey is PDLBVHGZQUZTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-27-18-10-8-13(12-19(18)28-2)21(26)24-17-11-14(7-9-15(17)23)22-25-16-5-3-4-6-20(16)29-22/h3-12H,1-2H3,(H,24,26).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide?
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-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-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 1048170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).