2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide

C24H21N3O2S2 — CID 5169288

IUPAC2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C24H21N3O2S2/c1-15-3-12-20-21(13-15)31-23(26-20)17-6-8-18(9-7-17)25-24(30)27-22(28)14-16-4-10-19(29-2)11-5-16/h3-13H,14H2,1-2H3,(H2,25,27,28,30)
InChIKeyWSIUJLYYPSKLCD-UHFFFAOYSA-N
MW447.59 g/mol
LogP5.34
Rot. Bonds5

About 2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide

2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide (PubChem CID 5169288) has the molecular formula C24H21N3O2S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide
PubChem CID5169288
Molecular FormulaC24H21N3O2S2
Molecular Weight447.59 g/mol
Exact Mass447.11
IUPAC Name2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C24H21N3O2S2/c1-15-3-12-20-21(13-15)31-23(26-20)17-6-8-18(9-7-17)25-24(30)27-22(28)14-16-4-10-19(29-2)11-5-16/h3-13H,14H2,1-2H3,(H2,25,27,28,30)
InChIKeyWSIUJLYYPSKLCD-UHFFFAOYSA-N
XLogP5.34
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634342
(E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 6276234
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 4934365
ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3514074
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 1224431
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4315124
4-(4-methoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 41273714
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide (CID 5169288) is 2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide is COc1ccc(CC(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide?
The InChIKey is WSIUJLYYPSKLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S2/c1-15-3-12-20-21(13-15)31-23(26-20)17-6-8-18(9-7-17)25-24(30)27-22(28)14-16-4-10-19(29-2)11-5-16/h3-13H,14H2,1-2H3,(H2,25,27,28,30).
What are the key properties of 2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide?
2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide has a molecular weight of 447.59 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 5169288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).