[2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate

C20H14ClN3O5S — CID 46254398

IUPAC[2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate
SMILES[H]/N=C1C(=C/c2cc(Cl)c(OC(=O)c3cccs3)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C20H14ClN3O5S/c1-10-6-16-23-19(25)12(18(22)24(16)29-10)7-11-8-13(21)17(14(9-11)27-2)28-20(26)15-4-3-5-30-15/h3-9,22H,1-2H3/b12-7-,22-18-
InChIKeyRKHYRZMQYWYPGP-YQENHCPNSA-N
MW443.87 g/mol
LogP4.08
Rot. Bonds4

About [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate

[2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 46254398) has the molecular formula C20H14ClN3O5S and a molecular weight of 443.87 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate
PubChem CID46254398
Molecular FormulaC20H14ClN3O5S
Molecular Weight443.87 g/mol
Exact Mass443.03
IUPAC Name[2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate
SMILES[H]/N=C1C(=C/c2cc(Cl)c(OC(=O)c3cccs3)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C20H14ClN3O5S/c1-10-6-16-23-19(25)12(18(22)24(16)29-10)7-11-8-13(21)17(14(9-11)27-2)28-20(26)15-4-3-5-30-15/h3-9,22H,1-2H3/b12-7-,22-18-
InChIKeyRKHYRZMQYWYPGP-YQENHCPNSA-N
XLogP4.08
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate
CID 46254408
[2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate
CID 46254403
(6Z)-6-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254260
[2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate
CID 56727096
(6Z)-6-[[3,5-dimethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254360
(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254273
(6E)-6-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 56727102
(6Z)-6-[[3-chloro-5-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254156
[2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 46251797
(6Z)-7-imino-6-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254343
(6Z)-6-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254451
(6Z)-6-[[3-bromo-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254165

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate (CID 46254398) is [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate is [H]/N=C1C(=C/c2cc(Cl)c(OC(=O)c3cccs3)c(OC)c2)/C(=O)N=C2C=C(C)ON2/1.
What is the InChIKey of [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is RKHYRZMQYWYPGP-YQENHCPNSA-N. The full InChI is InChI=1S/C20H14ClN3O5S/c1-10-6-16-23-19(25)12(18(22)24(16)29-10)7-11-8-13(21)17(14(9-11)27-2)28-20(26)15-4-3-5-30-15/h3-9,22H,1-2H3/b12-7-,22-18-.
What are the key properties of [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate?
[2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 443.87 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 46254398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).