4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride

C15H15ClN2O2S — CID 67723463

IUPAC4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(C=Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C15H14N2O2S.ClH/c18-17(19)13-6-1-3-11(9-13)7-8-15-16-14(10-20-15)12-4-2-5-12;/h1,3,6-10,12H,2,4-5H2;1H
InChIKeyMTQOMNSTDMKXJA-UHFFFAOYSA-N
MW322.82 g/mol
LogP4.91
Rot. Bonds4

About 4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride

4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride (PubChem CID 67723463) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride
PubChem CID67723463
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(C=Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C15H14N2O2S.ClH/c18-17(19)13-6-1-3-11(9-13)7-8-15-16-14(10-20-15)12-4-2-5-12;/h1,3,6-10,12H,2,4-5H2;1H
InChIKeyMTQOMNSTDMKXJA-UHFFFAOYSA-N
XLogP4.91
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole
CID 54482005
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole
CID 6028763
2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid
CID 54540855
5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 54311018
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride
CID 71966072
methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate
CID 67808922
CID 175409039
CID 175409039
4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride
CID 6447775

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride?
The IUPAC name of 4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride (CID 67723463) is 4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride is Cl.O=[N+]([O-])c1cccc(C=Cc2nc(C3CCC3)cs2)c1.
What is the InChIKey of 4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride?
The InChIKey is MTQOMNSTDMKXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S.ClH/c18-17(19)13-6-1-3-11(9-13)7-8-15-16-14(10-20-15)12-4-2-5-12;/h1,3,6-10,12H,2,4-5H2;1H.
What are the key properties of 4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride?
4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride has a molecular weight of 322.82 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride is sourced from PubChem (CID 67723463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).