N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide

C17H13N3O5S2 — CID 135904172

IUPACN-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide
SMILESCC(=O)Nn1c(O)c(C=C2C=c3cc4c(cc3=NC2=O)OCCO4)sc1=S
InChIInChI=1S/C17H13N3O5S2/c1-8(21)19-20-16(23)14(27-17(20)26)6-10-4-9-5-12-13(25-3-2-24-12)7-11(9)18-15(10)22/h4-7,23H,2-3H2,1H3,(H,19,21)
InChIKeyZOWIFKVPAMZVDO-UHFFFAOYSA-N
MW403.44 g/mol
LogP0.87
Rot. Bonds2

About N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide

N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide (PubChem CID 135904172) has the molecular formula C17H13N3O5S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide
PubChem CID135904172
Molecular FormulaC17H13N3O5S2
Molecular Weight403.44 g/mol
Exact Mass403.03
IUPAC NameN-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide
SMILESCC(=O)Nn1c(O)c(C=C2C=c3cc4c(cc3=NC2=O)OCCO4)sc1=S
InChIInChI=1S/C17H13N3O5S2/c1-8(21)19-20-16(23)14(27-17(20)26)6-10-4-9-5-12-13(25-3-2-24-12)7-11(9)18-15(10)22/h4-7,23H,2-3H2,1H3,(H,19,21)
InChIKeyZOWIFKVPAMZVDO-UHFFFAOYSA-N
XLogP0.87
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide with MolForge

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Related Compounds

(7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 135653244
(8E)-8-[[(2E)-4-hydroxy-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one
CID 135653944
3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one
CID 135904093
(3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
CID 136663131
4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
CID 135924899
N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide
CID 137262737
6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135440421
4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135836609
4-hydroxy-3-(2-methoxyethyl)-5-[(E)-(2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135836620
(2S)-2-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9152975
4-hydroxy-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one
CID 155812082
5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
CID 2034665

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide?
The IUPAC name of N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide (CID 135904172) is N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide.
What is the SMILES notation for N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide?
The canonical SMILES for N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide is CC(=O)Nn1c(O)c(C=C2C=c3cc4c(cc3=NC2=O)OCCO4)sc1=S.
What is the InChIKey of N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide?
The InChIKey is ZOWIFKVPAMZVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S2/c1-8(21)19-20-16(23)14(27-17(20)26)6-10-4-9-5-12-13(25-3-2-24-12)7-11(9)18-15(10)22/h4-7,23H,2-3H2,1H3,(H,19,21).
What are the key properties of N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide?
N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide has a molecular weight of 403.44 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide is sourced from PubChem (CID 135904172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).