(5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C18H11Cl2N3O4S — CID 18452385

IUPAC(5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc3c(c2)N(Cc2cc(Cl)nc(Cl)c2)C(=O)CO3)S1
InChIInChI=1S/C18H11Cl2N3O4S/c19-14-5-10(6-15(20)21-14)7-23-11-3-9(1-2-12(11)27-8-16(23)24)4-13-17(25)22-18(26)28-13/h1-6H,7-8H2,(H,22,25,26)/b13-4-
InChIKeyMUKONRROEDBJIR-PQMHYQBVSA-N
MW436.28 g/mol
LogP3.64
Rot. Bonds3

About (5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18452385) has the molecular formula C18H11Cl2N3O4S and a molecular weight of 436.28 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18452385
Molecular FormulaC18H11Cl2N3O4S
Molecular Weight436.28 g/mol
Exact Mass434.98
IUPAC Name(5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc3c(c2)N(Cc2cc(Cl)nc(Cl)c2)C(=O)CO3)S1
InChIInChI=1S/C18H11Cl2N3O4S/c19-14-5-10(6-15(20)21-14)7-23-11-3-9(1-2-12(11)27-8-16(23)24)4-13-17(25)22-18(26)28-13/h1-6H,7-8H2,(H,22,25,26)/b13-4-
InChIKeyMUKONRROEDBJIR-PQMHYQBVSA-N
XLogP3.64
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

5-[[4-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87822303
4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 18452350
5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87821054
(5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18452383
4-[(4-tert-butylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 76552569
(5Z)-5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 10334391
4-[(2,6-dimethylphenyl)methyl]-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 87820491
4-[(2,5-dimethylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 76552640
4-[(2,3-dimethylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 87822209
4-[2-(4-methoxyphenyl)ethyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 73446413
[3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate
CID 90967440
4-[3-(4-methylphenyl)propyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 139232298

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18452385) is (5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc3c(c2)N(Cc2cc(Cl)nc(Cl)c2)C(=O)CO3)S1.
What is the InChIKey of (5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MUKONRROEDBJIR-PQMHYQBVSA-N. The full InChI is InChI=1S/C18H11Cl2N3O4S/c19-14-5-10(6-15(20)21-14)7-23-11-3-9(1-2-12(11)27-8-16(23)24)4-13-17(25)22-18(26)28-13/h1-6H,7-8H2,(H,22,25,26)/b13-4-.
What are the key properties of (5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 436.28 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18452385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).