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

C23H18N4O3S — CID 108529403

IUPACN'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(=O)NC(=O)c4ccccc4N)cc3)sc2c1
InChIInChI=1S/C23H18N4O3S/c1-13-6-11-18-19(12-13)31-23(26-18)14-7-9-15(10-8-14)25-21(29)22(30)27-20(28)16-4-2-3-5-17(16)24/h2-12H,24H2,1H3,(H,25,29)(H,27,28,30)
InChIKeyCVQWYTCHVFDJAB-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.75
Rot. Bonds3

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

N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide (PubChem CID 108529403) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide.

Molecular Properties

Compound NameN'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
PubChem CID108529403
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC NameN'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(=O)NC(=O)c4ccccc4N)cc3)sc2c1
InChIInChI=1S/C23H18N4O3S/c1-13-6-11-18-19(12-13)31-23(26-18)14-7-9-15(10-8-14)25-21(29)22(30)27-20(28)16-4-2-3-5-17(16)24/h2-12H,24H2,1H3,(H,25,29)(H,27,28,30)
InChIKeyCVQWYTCHVFDJAB-UHFFFAOYSA-N
XLogP3.75
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100049
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108531006
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide
CID 4126605
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
N'-[3-(dimethylamino)phenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108529092
N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide
CID 108518396
3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 91217889
(Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate
CID 7344025
5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113992

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide?
The IUPAC name of N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide (CID 108529403) is N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide.
What is the SMILES notation for N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide?
The canonical SMILES for N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide is Cc1ccc2nc(-c3ccc(NC(=O)C(=O)NC(=O)c4ccccc4N)cc3)sc2c1.
What is the InChIKey of N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide?
The InChIKey is CVQWYTCHVFDJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-13-6-11-18-19(12-13)31-23(26-18)14-7-9-15(10-8-14)25-21(29)22(30)27-20(28)16-4-2-3-5-17(16)24/h2-12H,24H2,1H3,(H,25,29)(H,27,28,30).
What are the key properties of N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide?
N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide has a molecular weight of 430.49 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide is sourced from PubChem (CID 108529403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).