(E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one

C16H12N2O2S — CID 166228636

IUPAC(E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ccoc1C(=O)/C=C/c1cnc(-c2cccnc2)s1
InChIInChI=1S/C16H12N2O2S/c1-11-6-8-20-15(11)14(19)5-4-13-10-18-16(21-13)12-3-2-7-17-9-12/h2-10H,1H3/b5-4+
InChIKeyVLJBCNVJJRYZCK-SNAWJCMRSA-N
MW296.35 g/mol
LogP4.00
Rot. Bonds4

About (E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one

(E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 166228636) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is (E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID166228636
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name(E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ccoc1C(=O)/C=C/c1cnc(-c2cccnc2)s1
InChIInChI=1S/C16H12N2O2S/c1-11-6-8-20-15(11)14(19)5-4-13-10-18-16(21-13)12-3-2-7-17-9-12/h2-10H,1H3/b5-4+
InChIKeyVLJBCNVJJRYZCK-SNAWJCMRSA-N
XLogP4.00
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one with MolForge

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Related Compounds

2-[(E)-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
CID 167875600
3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 69008565
(E)-3-[2-(furan-2-yl)-1,3-thiazol-5-yl]-1-(5-methyl-3-pyridinyl)prop-2-en-1-one
CID 167899223
2-(2-pyridin-3-yl-1,3-thiazol-5-yl)acetic acid
CID 82286214
2-(2-pyridin-3-yl-1,3-thiazol-5-yl)acetaldehyde
CID 115091325
3-(3-methylfuran-2-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523816
4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid
CID 86813330
5-chloro-2-pyridin-3-yl-1,3-thiazole
CID 117259093
5-(bromomethyl)-2-pyridin-3-yl-1,3-thiazole
CID 82422643
N-(2-pyridin-3-yl-1,3-thiazol-5-yl)formamide
CID 174849944
methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate
CID 102206090
3-pyridin-3-ylfuran-2-carbohydrazide
CID 70805892

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 166228636) is (E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one is Cc1ccoc1C(=O)/C=C/c1cnc(-c2cccnc2)s1.
What is the InChIKey of (E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is VLJBCNVJJRYZCK-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-11-6-8-20-15(11)14(19)5-4-13-10-18-16(21-13)12-3-2-7-17-9-12/h2-10H,1H3/b5-4+.
What are the key properties of (E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 296.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methylfuran-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 166228636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).