N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide

C23H18N2O3S2 — CID 3311571

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide
SMILESCOc1cc(OC)cc(C(=O)C(=S)Nc2cccc(-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C23H18N2O3S2/c1-27-17-11-15(12-18(13-17)28-2)21(26)22(29)24-16-7-5-6-14(10-16)23-25-19-8-3-4-9-20(19)30-23/h3-13H,1-2H3,(H,24,29)
InChIKeyXLWJIAVZECNSOF-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.60
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide (PubChem CID 3311571) has the molecular formula C23H18N2O3S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide
PubChem CID3311571
Molecular FormulaC23H18N2O3S2
Molecular Weight434.54 g/mol
Exact Mass434.08
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide
SMILESCOc1cc(OC)cc(C(=O)C(=S)Nc2cccc(-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C23H18N2O3S2/c1-27-17-11-15(12-18(13-17)28-2)21(26)22(29)24-16-7-5-6-14(10-16)23-25-19-8-3-4-9-20(19)30-23/h3-13H,1-2H3,(H,24,29)
InChIKeyXLWJIAVZECNSOF-UHFFFAOYSA-N
XLogP5.60
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 1339505
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 110825743
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 3411056
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[4-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,5-dimethoxybenzamide
CID 46364004
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 2902322
(2R)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1107338
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 3953542
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide
CID 166204370
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide (CID 3311571) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide is COc1cc(OC)cc(C(=O)C(=S)Nc2cccc(-c3nc4ccccc4s3)c2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide?
The InChIKey is XLWJIAVZECNSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S2/c1-27-17-11-15(12-18(13-17)28-2)21(26)22(29)24-16-7-5-6-14(10-16)23-25-19-8-3-4-9-20(19)30-23/h3-13H,1-2H3,(H,24,29).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide has a molecular weight of 434.54 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide is sourced from PubChem (CID 3311571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).