(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

C20H17N3O2S — CID 60602799

IUPAC(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)/C=C/c2ccc(-c3nc4ccccc4s3)o2)cn1
InChIInChI=1S/C20H17N3O2S/c1-13(2)23-12-14(11-21-23)17(24)9-7-15-8-10-18(25-15)20-22-16-5-3-4-6-19(16)26-20/h3-13H,1-2H3/b9-7+
InChIKeyQJGFNWMJDYIBAR-VQHVLOKHSA-N
MW363.44 g/mol
LogP5.23
Rot. Bonds5

About (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 60602799) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID60602799
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)/C=C/c2ccc(-c3nc4ccccc4s3)o2)cn1
InChIInChI=1S/C20H17N3O2S/c1-13(2)23-12-14(11-21-23)17(24)9-7-15-8-10-18(25-15)20-22-16-5-3-4-6-19(16)26-20/h3-13H,1-2H3/b9-7+
InChIKeyQJGFNWMJDYIBAR-VQHVLOKHSA-N
XLogP5.23
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 78905861
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
CID 4961866
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole
CID 79323792
(E)-3-(4-bromophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603195
(E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 60602902
(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
CID 9366605
3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877974
(E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602904
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
(E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 52794297

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 60602799) is (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is CC(C)n1cc(C(=O)/C=C/c2ccc(-c3nc4ccccc4s3)o2)cn1.
What is the InChIKey of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is QJGFNWMJDYIBAR-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-13(2)23-12-14(11-21-23)17(24)9-7-15-8-10-18(25-15)20-22-16-5-3-4-6-19(16)26-20/h3-13H,1-2H3/b9-7+.
What are the key properties of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 363.44 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 60602799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).