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

C21H18N2O2S2 — CID 4016083

IUPAC5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\SC(=Cc2c(OCCC)ccc3ccccc23)C(=O)C1c1nccs1
InChIInChI=1S/C21H18N2O2S2/c1-2-10-25-16-8-7-13-5-3-4-6-14(13)15(16)12-17-19(24)18(20(22)27-17)21-23-9-11-26-21/h3-9,11-12,18,22H,2,10H2,1H3/b17-12?,22-20-
InChIKeyIZONOJOPNYCBIM-ULCOJSQDSA-N
MW394.52 g/mol
LogP5.50
Rot. Bonds5

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

5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one (PubChem CID 4016083) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one.

Molecular Properties

Compound Name5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
PubChem CID4016083
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\SC(=Cc2c(OCCC)ccc3ccccc23)C(=O)C1c1nccs1
InChIInChI=1S/C21H18N2O2S2/c1-2-10-25-16-8-7-13-5-3-4-6-14(13)15(16)12-17-19(24)18(20(22)27-17)21-23-9-11-26-21/h3-9,11-12,18,22H,2,10H2,1H3/b17-12?,22-20-
InChIKeyIZONOJOPNYCBIM-ULCOJSQDSA-N
XLogP5.50
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one
CID 124577335
(2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577474
(2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126341650
2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3300070
5-imino-4-(1,3-thiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylidene]thiolan-3-one
CID 4314077
(2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126343872
2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124577320
(2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126343584
(2Z,4R)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126343193
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 124576623
2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one
CID 2934822
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124578485

Frequently Asked Questions

What is the IUPAC name of 5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one?
The IUPAC name of 5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one (CID 4016083) is 5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one.
What is the SMILES notation for 5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one?
The canonical SMILES for 5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one is [H]/N=C1\SC(=Cc2c(OCCC)ccc3ccccc23)C(=O)C1c1nccs1.
What is the InChIKey of 5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one?
The InChIKey is IZONOJOPNYCBIM-ULCOJSQDSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-2-10-25-16-8-7-13-5-3-4-6-14(13)15(16)12-17-19(24)18(20(22)27-17)21-23-9-11-26-21/h3-9,11-12,18,22H,2,10H2,1H3/b17-12?,22-20-.
What are the key properties of 5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one?
5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one has a molecular weight of 394.52 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one is sourced from PubChem (CID 4016083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).