(6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C22H19ClN4O6S2 — CID 46251813

IUPAC(6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCCOc3ccccc3OC)c(Cl)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
InChIInChI=1S/C22H19ClN4O6S2/c1-31-17-5-3-4-6-18(17)33-10-9-32-16-8-7-13(12-15(16)23)11-14-19(24)27-21(25-20(14)28)34-26-22(27)35(2,29)30/h3-8,11-12,24H,9-10H2,1-2H3/b14-11-,24-19+
InChIKeyRKYNCTWPMZOGLC-HOTRQJOJSA-N
MW535.00 g/mol
LogP3.43
Rot. Bonds7

About (6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

(6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46251813) has the molecular formula C22H19ClN4O6S2 and a molecular weight of 535.00 g/mol. Its IUPAC name is (6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID46251813
Molecular FormulaC22H19ClN4O6S2
Molecular Weight535.00 g/mol
Exact Mass534.04
IUPAC Name(6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCCOc3ccccc3OC)c(Cl)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
InChIInChI=1S/C22H19ClN4O6S2/c1-31-17-5-3-4-6-18(17)33-10-9-32-16-8-7-13(12-15(16)23)11-14-19(24)27-21(25-20(14)28)34-26-22(27)35(2,29)30/h3-8,11-12,24H,9-10H2,1-2H3/b14-11-,24-19+
InChIKeyRKYNCTWPMZOGLC-HOTRQJOJSA-N
XLogP3.43
TPSA130.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.00
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46251813) is (6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCOc3ccccc3OC)c(Cl)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1.
What is the InChIKey of (6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is RKYNCTWPMZOGLC-HOTRQJOJSA-N. The full InChI is InChI=1S/C22H19ClN4O6S2/c1-31-17-5-3-4-6-18(17)33-10-9-32-16-8-7-13(12-15(16)23)11-14-19(24)27-21(25-20(14)28)34-26-22(27)35(2,29)30/h3-8,11-12,24H,9-10H2,1-2H3/b14-11-,24-19+.
What are the key properties of (6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
(6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 535.00 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46251813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).