(6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C22H18ClN3O3S — CID 56726773

IUPAC(6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCOc3ccccc3)c(Cl)c2)/C(=O)N=C2SC=C(C)N2/1
InChIInChI=1S/C22H18ClN3O3S/c1-14-13-30-22-25-21(27)17(20(24)26(14)22)11-15-7-8-19(18(23)12-15)29-10-9-28-16-5-3-2-4-6-16/h2-8,11-13,24H,9-10H2,1H3/b17-11-,24-20-
InChIKeyWFPBQHOJIXEUQI-WIGQJYMPSA-N
MW439.92 g/mol
LogP4.96
Rot. Bonds6

About (6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56726773) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is (6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID56726773
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name(6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCOc3ccccc3)c(Cl)c2)/C(=O)N=C2SC=C(C)N2/1
InChIInChI=1S/C22H18ClN3O3S/c1-14-13-30-22-25-21(27)17(20(24)26(14)22)11-15-7-8-19(18(23)12-15)29-10-9-28-16-5-3-2-4-6-16/h2-8,11-13,24H,9-10H2,1H3/b17-11-,24-20-
InChIKeyWFPBQHOJIXEUQI-WIGQJYMPSA-N
XLogP4.96
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46499806
(6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254433
6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3426036
(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251840
6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 5039459
(6Z)-6-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251834
6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3491261
5-imino-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4271769
5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3816677
(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
(6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 45146317
5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3138730

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 56726773) is (6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCOc3ccccc3)c(Cl)c2)/C(=O)N=C2SC=C(C)N2/1.
What is the InChIKey of (6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is WFPBQHOJIXEUQI-WIGQJYMPSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-14-13-30-22-25-21(27)17(20(24)26(14)22)11-15-7-8-19(18(23)12-15)29-10-9-28-16-5-3-2-4-6-16/h2-8,11-13,24H,9-10H2,1H3/b17-11-,24-20-.
What are the key properties of (6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 439.92 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56726773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).