N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide

C23H19ClN2O2S — CID 3934866

IUPACN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1Cl
InChIInChI=1S/C23H19ClN2O2S/c1-3-28-20-11-9-15(13-17(20)24)22(27)25-18-10-8-16(12-14(18)2)23-26-19-6-4-5-7-21(19)29-23/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeyZKXIQFZSUDRQES-UHFFFAOYSA-N
MW422.94 g/mol
LogP6.58
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide

N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide (PubChem CID 3934866) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
PubChem CID3934866
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1Cl
InChIInChI=1S/C23H19ClN2O2S/c1-3-28-20-11-9-15(13-17(20)24)22(27)25-18-10-8-16(12-14(18)2)23-26-19-6-4-5-7-21(19)29-23/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeyZKXIQFZSUDRQES-UHFFFAOYSA-N
XLogP6.58
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
CID 17132014
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-chloro-4-ethoxybenzamide
CID 4517418
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-ethylbenzamide
CID 46502801
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chlorobenzamide
CID 46785977
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17114760
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 3290495
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide
CID 17116673
N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide
CID 5168004
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2,6-dimethoxybenzamide
CID 46502802
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propan-2-yloxybenzamide
CID 2224805

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide (CID 3934866) is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1Cl.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide?
The InChIKey is ZKXIQFZSUDRQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-3-28-20-11-9-15(13-17(20)24)22(27)25-18-10-8-16(12-14(18)2)23-26-19-6-4-5-7-21(19)29-23/h4-13H,3H2,1-2H3,(H,25,27).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide?
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide has a molecular weight of 422.94 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide is sourced from PubChem (CID 3934866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).