6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C22H18ClFN4O3S — CID 3970663

IUPAC6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCc3ccc(F)cc3Cl)c(OC)c2)C(=O)N=C2SC(CC)=NN21
InChIInChI=1S/C22H18ClFN4O3S/c1-3-19-27-28-20(25)15(21(29)26-22(28)32-19)8-12-4-7-17(18(9-12)30-2)31-11-13-5-6-14(24)10-16(13)23/h4-10,25H,3,11H2,1-2H3/b15-8?,25-20+
InChIKeySSYJQNMLZQGQDG-FSQMYTDFSA-N
MW472.93 g/mol
LogP5.10
Rot. Bonds6

About 6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3970663) has the molecular formula C22H18ClFN4O3S and a molecular weight of 472.93 g/mol. Its IUPAC name is 6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3970663
Molecular FormulaC22H18ClFN4O3S
Molecular Weight472.93 g/mol
Exact Mass472.08
IUPAC Name6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCc3ccc(F)cc3Cl)c(OC)c2)C(=O)N=C2SC(CC)=NN21
InChIInChI=1S/C22H18ClFN4O3S/c1-3-19-27-28-20(25)15(21(29)26-22(28)32-19)8-12-4-7-17(18(9-12)30-2)31-11-13-5-6-14(24)10-16(13)23/h4-10,25H,3,11H2,1-2H3/b15-8?,25-20+
InChIKeySSYJQNMLZQGQDG-FSQMYTDFSA-N
XLogP5.10
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3970663) is 6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCc3ccc(F)cc3Cl)c(OC)c2)C(=O)N=C2SC(CC)=NN21.
What is the InChIKey of 6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is SSYJQNMLZQGQDG-FSQMYTDFSA-N. The full InChI is InChI=1S/C22H18ClFN4O3S/c1-3-19-27-28-20(25)15(21(29)26-22(28)32-19)8-12-4-7-17(18(9-12)30-2)31-11-13-5-6-14(24)10-16(13)23/h4-10,25H,3,11H2,1-2H3/b15-8?,25-20+.
What are the key properties of 6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 472.93 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3970663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).