(5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione

C18H16ClN3O3S — CID 143335022

IUPAC(5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCN(Cl)c3ccccn3)cc2)CS1
InChIInChI=1S/C18H16ClN3O3S/c19-22(16-3-1-2-8-20-16)9-10-25-15-6-4-13(5-7-15)11-14-12-26-18(24)21-17(14)23/h1-8,11H,9-10,12H2,(H,21,23,24)/b14-11+
InChIKeyWPUIWBKTGRONKY-SDNWHVSQSA-N
MW389.86 g/mol
LogP3.49
Rot. Bonds6

About (5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione

(5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione (PubChem CID 143335022) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione
PubChem CID143335022
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name(5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCN(Cl)c3ccccn3)cc2)CS1
InChIInChI=1S/C18H16ClN3O3S/c19-22(16-3-1-2-8-20-16)9-10-25-15-6-4-13(5-7-15)11-14-12-26-18(24)21-17(14)23/h1-8,11H,9-10,12H2,(H,21,23,24)/b14-11+
InChIKeyWPUIWBKTGRONKY-SDNWHVSQSA-N
XLogP3.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[2-[pyridin-2-yl(trideuteriomethyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57369192
(5Z)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl](114C)methylidene]-1,3-thiazolidine-2,4-dione
CID 15186150
5-[[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71433938
5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione
CID 163606389
5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74068224
4-[2-[pyridin-2-yl(trideuteriomethyl)amino]ethoxy]benzaldehyde
CID 46782305
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
(5Z)-5-[[4-[2-[[4-(4-methoxyphenoxy)-2-pyridinyl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10288785
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea
CID 10408500
(E)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 6537720
2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 54253248

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione (CID 143335022) is (5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCCN(Cl)c3ccccn3)cc2)CS1.
What is the InChIKey of (5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione?
The InChIKey is WPUIWBKTGRONKY-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c19-22(16-3-1-2-8-20-16)9-10-25-15-6-4-13(5-7-15)11-14-12-26-18(24)21-17(14)23/h1-8,11H,9-10,12H2,(H,21,23,24)/b14-11+.
What are the key properties of (5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione?
(5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione has a molecular weight of 389.86 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-[chloro(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazinane-2,4-dione is sourced from PubChem (CID 143335022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).