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

C18H13N3O2S — CID 78905861

IUPAC3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)C=Cc2ccc(-c3nc4ccccc4s3)o2)cn1
InChIInChI=1S/C18H13N3O2S/c1-21-11-12(10-19-21)15(22)8-6-13-7-9-16(23-13)18-20-14-4-2-3-5-17(14)24-18/h2-11H,1H3
InChIKeyZFDIXNFSPIMLRL-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.19
Rot. Bonds4

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

3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 78905861) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID78905861
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)C=Cc2ccc(-c3nc4ccccc4s3)o2)cn1
InChIInChI=1S/C18H13N3O2S/c1-21-11-12(10-19-21)15(22)8-6-13-7-9-16(23-13)18-20-14-4-2-3-5-17(14)24-18/h2-11H,1H3
InChIKeyZFDIXNFSPIMLRL-UHFFFAOYSA-N
XLogP4.19
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.19
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

(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
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
CID 4961866
2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole
CID 79323792
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
N-(1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide
CID 35294982
(E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543323
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550795
(E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 47079830
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543304
(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17116589
(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
CID 9366605

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 78905861) is 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cn1cc(C(=O)C=Cc2ccc(-c3nc4ccccc4s3)o2)cn1.
What is the InChIKey of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is ZFDIXNFSPIMLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-21-11-12(10-19-21)15(22)8-6-13-7-9-16(23-13)18-20-14-4-2-3-5-17(14)24-18/h2-11H,1H3.
What are the key properties of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 335.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 78905861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).