N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide

C24H20Cl2N2O2S — CID 4233678

IUPACN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C24H20Cl2N2O2S/c1-2-3-12-30-16-10-8-15(9-11-16)23(29)27-21-13-17(18(25)14-19(21)26)24-28-20-6-4-5-7-22(20)31-24/h4-11,13-14H,2-3,12H2,1H3,(H,27,29)
InChIKeyRNLWNEXNIYTSDW-UHFFFAOYSA-N
MW471.41 g/mol
LogP7.70
Rot. Bonds7

About N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide

N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide (PubChem CID 4233678) has the molecular formula C24H20Cl2N2O2S and a molecular weight of 471.41 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide
PubChem CID4233678
Molecular FormulaC24H20Cl2N2O2S
Molecular Weight471.41 g/mol
Exact Mass470.06
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C24H20Cl2N2O2S/c1-2-3-12-30-16-10-8-15(9-11-16)23(29)27-21-13-17(18(25)14-19(21)26)24-28-20-6-4-5-7-22(20)31-24/h4-11,13-14H,2-3,12H2,1H3,(H,27,29)
InChIKeyRNLWNEXNIYTSDW-UHFFFAOYSA-N
XLogP7.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]benzamide
CID 4210852
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-chloro-4-ethoxybenzamide
CID 4517418
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide
CID 3942758
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide
CID 3358025
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide
CID 5038970
4-butoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4936163
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
CID 17098725
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide
CID 4205184
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-4-propoxybenzamide
CID 3379093
N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide
CID 4122292
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide
CID 2298598

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide (CID 4233678) is N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)c(Cl)cc2Cl)cc1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide?
The InChIKey is RNLWNEXNIYTSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O2S/c1-2-3-12-30-16-10-8-15(9-11-16)23(29)27-21-13-17(18(25)14-19(21)26)24-28-20-6-4-5-7-22(20)31-24/h4-11,13-14H,2-3,12H2,1H3,(H,27,29).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide?
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide has a molecular weight of 471.41 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide is sourced from PubChem (CID 4233678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).