2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one

C17H16N2O2S — CID 2934822

IUPAC2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one
SMILESCCCOc1ccc2ccccc2c1C=C1SC(N)=NC1=O
InChIInChI=1S/C17H16N2O2S/c1-2-9-21-14-8-7-11-5-3-4-6-12(11)13(14)10-15-16(20)19-17(18)22-15/h3-8,10H,2,9H2,1H3,(H2,18,19,20)
InChIKeyJQNJWCCOPGIBEW-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.56
Rot. Bonds4

About 2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one

2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 2934822) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one
PubChem CID2934822
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one
SMILESCCCOc1ccc2ccccc2c1C=C1SC(N)=NC1=O
InChIInChI=1S/C17H16N2O2S/c1-2-9-21-14-8-7-11-5-3-4-6-12(11)13(14)10-15-16(20)19-17(18)22-15/h3-8,10H,2,9H2,1H3,(H2,18,19,20)
InChIKeyJQNJWCCOPGIBEW-UHFFFAOYSA-N
XLogP3.56
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one
CID 30851640
[1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate
CID 2176764
(5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719642
5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4016083
(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one
CID 124577335
(5Z)-2-amino-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277693
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126370583
(5Z)-2-amino-5-[(4-butoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19176660
2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126376063
2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895675
(5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 7500345
(5E)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277545

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one (CID 2934822) is 2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one is CCCOc1ccc2ccccc2c1C=C1SC(N)=NC1=O.
What is the InChIKey of 2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is JQNJWCCOPGIBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-2-9-21-14-8-7-11-5-3-4-6-12(11)13(14)10-15-16(20)19-17(18)22-15/h3-8,10H,2,9H2,1H3,(H2,18,19,20).
What are the key properties of 2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one?
2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 312.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2934822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).