ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate

C21H19N3O3S2 — CID 3514074

IUPACethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-3-27-19(26)11-10-18(25)24-21(28)22-15-7-5-14(6-8-15)20-23-16-9-4-13(2)12-17(16)29-20/h4-12H,3H2,1-2H3,(H2,22,24,25,28)
InChIKeyDQBBADFIMUETJV-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.20
Rot. Bonds5

About ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate

ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 3514074) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID3514074
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Nameethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-3-27-19(26)11-10-18(25)24-21(28)22-15-7-5-14(6-8-15)20-23-16-9-4-13(2)12-17(16)29-20/h4-12H,3H2,1-2H3,(H2,22,24,25,28)
InChIKeyDQBBADFIMUETJV-UHFFFAOYSA-N
XLogP4.20
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate with MolForge

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 6276234
2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide
CID 5169288
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634342
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 675805
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279287
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4206170
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 19687145
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 21169213
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropyl)thiourea
CID 19687140

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate (CID 3514074) is ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is DQBBADFIMUETJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-3-27-19(26)11-10-18(25)24-21(28)22-15-7-5-14(6-8-15)20-23-16-9-4-13(2)12-17(16)29-20/h4-12H,3H2,1-2H3,(H2,22,24,25,28).
What are the key properties of ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 425.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 3514074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).