(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one

C14H14N2O4S2 — CID 2182441

IUPAC(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
SMILESCCCSC1=N/C(=C\c2cc([N+](=O)[O-])ccc2OC)C(=O)S1
InChIInChI=1S/C14H14N2O4S2/c1-3-6-21-14-15-11(13(17)22-14)8-9-7-10(16(18)19)4-5-12(9)20-2/h4-5,7-8H,3,6H2,1-2H3/b11-8-
InChIKeyLGYMBULSLWJZNF-FLIBITNWSA-N
MW338.41 g/mol
LogP3.72
Rot. Bonds5

About (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one

(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one (PubChem CID 2182441) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
PubChem CID2182441
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Name(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
SMILESCCCSC1=N/C(=C\c2cc([N+](=O)[O-])ccc2OC)C(=O)S1
InChIInChI=1S/C14H14N2O4S2/c1-3-6-21-14-15-11(13(17)22-14)8-9-7-10(16(18)19)4-5-12(9)20-2/h4-5,7-8H,3,6H2,1-2H3/b11-8-
InChIKeyLGYMBULSLWJZNF-FLIBITNWSA-N
XLogP3.72
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 7065444
(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2230574
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666696
2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 3425018
(5Z)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205634
(4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2234887
4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2898403
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
2-decoxy-5-nitrobenzaldehyde
CID 25058968
[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 803661
2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522533

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one (CID 2182441) is (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one is CCCSC1=N/C(=C\c2cc([N+](=O)[O-])ccc2OC)C(=O)S1.
What is the InChIKey of (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one?
The InChIKey is LGYMBULSLWJZNF-FLIBITNWSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c1-3-6-21-14-15-11(13(17)22-14)8-9-7-10(16(18)19)4-5-12(9)20-2/h4-5,7-8H,3,6H2,1-2H3/b11-8-.
What are the key properties of (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one has a molecular weight of 338.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2182441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).