N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide

C25H23N3O3S2 — CID 4508681

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1
InChIInChI=1S/C25H23N3O3S2/c1-3-16-8-11-18(12-9-16)31-15-23(29)28-25(32)27-20-14-17(10-13-21(20)30-2)24-26-19-6-4-5-7-22(19)33-24/h4-14H,3,15H2,1-2H3,(H2,27,28,29,32)
InChIKeyRKHDYQYQPZOGFC-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.43
Rot. Bonds7

About N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide (PubChem CID 4508681) has the molecular formula C25H23N3O3S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide
PubChem CID4508681
Molecular FormulaC25H23N3O3S2
Molecular Weight477.61 g/mol
Exact Mass477.12
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1
InChIInChI=1S/C25H23N3O3S2/c1-3-16-8-11-18(12-9-16)31-15-23(29)28-25(32)27-20-14-17(10-13-21(20)30-2)24-26-19-6-4-5-7-22(19)33-24/h4-14H,3,15H2,1-2H3,(H2,27,28,29,32)
InChIKeyRKHDYQYQPZOGFC-UHFFFAOYSA-N
XLogP5.43
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 1224431
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1257870
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
CID 3744571
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-butoxybenzamide
CID 4508371
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4227017
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide
CID 4508519
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide
CID 4288723
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17316068
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274677
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7706771

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide (CID 4508681) is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide is CCc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide?
The InChIKey is RKHDYQYQPZOGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S2/c1-3-16-8-11-18(12-9-16)31-15-23(29)28-25(32)27-20-14-17(10-13-21(20)30-2)24-26-19-6-4-5-7-22(19)33-24/h4-14H,3,15H2,1-2H3,(H2,27,28,29,32).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide?
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide has a molecular weight of 477.61 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide is sourced from PubChem (CID 4508681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).