N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide

C29H24N2O3S — CID 4954337

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccccc4OCCOc4ccccc4)cc3)sc2c1
InChIInChI=1S/C29H24N2O3S/c1-20-11-16-25-27(19-20)35-29(31-25)21-12-14-22(15-13-21)30-28(32)24-9-5-6-10-26(24)34-18-17-33-23-7-3-2-4-8-23/h2-16,19H,17-18H2,1H3,(H,30,32)
InChIKeyTVBYVYKTKRSRFH-UHFFFAOYSA-N
MW480.59 g/mol
LogP6.98
Rot. Bonds8

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide (PubChem CID 4954337) has the molecular formula C29H24N2O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide
PubChem CID4954337
Molecular FormulaC29H24N2O3S
Molecular Weight480.59 g/mol
Exact Mass480.15
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccccc4OCCOc4ccccc4)cc3)sc2c1
InChIInChI=1S/C29H24N2O3S/c1-20-11-16-25-27(19-20)35-29(31-25)21-12-14-22(15-13-21)30-28(32)24-9-5-6-10-26(24)34-18-17-33-23-7-3-2-4-8-23/h2-16,19H,17-18H2,1H3,(H,30,32)
InChIKeyTVBYVYKTKRSRFH-UHFFFAOYSA-N
XLogP6.98
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 17122726
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100049
2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
CID 4942602
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881442
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide
CID 4643852
1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
CID 19265088
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046665
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide
CID 17133073
N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108529403
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 19460996

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide (CID 4954337) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4ccccc4OCCOc4ccccc4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide?
The InChIKey is TVBYVYKTKRSRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3S/c1-20-11-16-25-27(19-20)35-29(31-25)21-12-14-22(15-13-21)30-28(32)24-9-5-6-10-26(24)34-18-17-33-23-7-3-2-4-8-23/h2-16,19H,17-18H2,1H3,(H,30,32).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide has a molecular weight of 480.59 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4954337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).