N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide

C24H21N3O2S — CID 108531006

IUPACN'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
SMILESCc1ccc(C)c(NC(=O)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C24H21N3O2S/c1-14-4-6-16(3)20(12-14)26-23(29)22(28)25-18-9-7-17(8-10-18)24-27-19-11-5-15(2)13-21(19)30-24/h4-13H,1-3H3,(H,25,28)(H,26,29)
InChIKeyJFEQQATTXPBLOH-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.47
Rot. Bonds3

About N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide

N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide (PubChem CID 108531006) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide.

Molecular Properties

Compound NameN'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
PubChem CID108531006
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC NameN'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
SMILESCc1ccc(C)c(NC(=O)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C24H21N3O2S/c1-14-4-6-16(3)20(12-14)26-23(29)22(28)25-18-9-7-17(8-10-18)24-27-19-11-5-15(2)13-21(19)30-24/h4-13H,1-3H3,(H,25,28)(H,26,29)
InChIKeyJFEQQATTXPBLOH-UHFFFAOYSA-N
XLogP5.47
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-chloro-2-methylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108511841
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
N'-[3-(dimethylamino)phenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108529092
N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108525845
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
N'-(2,5-dimethylphenyl)-N-(4-methylphenyl)oxamide
CID 44995959
(Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate
CID 7344025
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108529403
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea
CID 19687094

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide?
The IUPAC name of N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide (CID 108531006) is N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide.
What is the SMILES notation for N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide?
The canonical SMILES for N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide is Cc1ccc(C)c(NC(=O)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1.
What is the InChIKey of N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide?
The InChIKey is JFEQQATTXPBLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-14-4-6-16(3)20(12-14)26-23(29)22(28)25-18-9-7-17(8-10-18)24-27-19-11-5-15(2)13-21(19)30-24/h4-13H,1-3H3,(H,25,28)(H,26,29).
What are the key properties of N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide?
N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide has a molecular weight of 415.52 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide is sourced from PubChem (CID 108531006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).