(E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one

C11H7N3O3S — CID 47203621

IUPAC(E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csnn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H7N3O3S/c15-11(6-3-9-7-18-13-12-9)8-1-4-10(5-2-8)14(16)17/h1-7H/b6-3+
InChIKeyMTMXTNDHWHSYGR-ZZXKWVIFSA-N
MW261.26 g/mol
LogP2.34
Rot. Bonds4

About (E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one

(E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (PubChem CID 47203621) has the molecular formula C11H7N3O3S and a molecular weight of 261.26 g/mol. Its IUPAC name is (E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
PubChem CID47203621
Molecular FormulaC11H7N3O3S
Molecular Weight261.26 g/mol
Exact Mass261.02
IUPAC Name(E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csnn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H7N3O3S/c15-11(6-3-9-7-18-13-12-9)8-1-4-10(5-2-8)14(16)17/h1-7H/b6-3+
InChIKeyMTMXTNDHWHSYGR-ZZXKWVIFSA-N
XLogP2.34
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 78905646
(E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 52598332
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 71999663
1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 160916469
(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 8832993
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (CID 47203621) is (E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1csnn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The InChIKey is MTMXTNDHWHSYGR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H7N3O3S/c15-11(6-3-9-7-18-13-12-9)8-1-4-10(5-2-8)14(16)17/h1-7H/b6-3+.
What are the key properties of (E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
(E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one has a molecular weight of 261.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 47203621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).