[4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate

C20H12FN3O3S — CID 1295913

IUPAC[4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate
SMILES[H]/N=C1C(=C/c2ccc(OC(=O)c3ccccc3F)cc2)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C20H12FN3O3S/c21-16-4-2-1-3-14(16)19(26)27-13-7-5-12(6-8-13)11-15-17(22)24-9-10-28-20(24)23-18(15)25/h1-11,22H/b15-11-,22-17-
InChIKeyQPSYKSOQYUOYTQ-ALNLXFQPSA-N
MW393.40 g/mol
LogP3.82
Rot. Bonds3

About [4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate

[4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate (PubChem CID 1295913) has the molecular formula C20H12FN3O3S and a molecular weight of 393.40 g/mol. Its IUPAC name is [4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate
PubChem CID1295913
Molecular FormulaC20H12FN3O3S
Molecular Weight393.40 g/mol
Exact Mass393.06
IUPAC Name[4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate
SMILES[H]/N=C1C(=C/c2ccc(OC(=O)c3ccccc3F)cc2)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C20H12FN3O3S/c21-16-4-2-1-3-14(16)19(26)27-13-7-5-12(6-8-13)11-15-17(22)24-9-10-28-20(24)23-18(15)25/h1-11,22H/b15-11-,22-17-
InChIKeyQPSYKSOQYUOYTQ-ALNLXFQPSA-N
XLogP3.82
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.82
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': '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

[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate
CID 46251771
[3-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2182802
[2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 2935940
(6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6103593
[4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 2181149
6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 5039459
(6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1007221
5-imino-6-[[3-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3672829
(6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6268788
(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46499806
[4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 56727309
[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate
CID 46252020

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate (CID 1295913) is [4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate is [H]/N=C1C(=C/c2ccc(OC(=O)c3ccccc3F)cc2)/C(=O)N=C2SC=CN2/1.
What is the InChIKey of [4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate?
The InChIKey is QPSYKSOQYUOYTQ-ALNLXFQPSA-N. The full InChI is InChI=1S/C20H12FN3O3S/c21-16-4-2-1-3-14(16)19(26)27-13-7-5-12(6-8-13)11-15-17(22)24-9-10-28-20(24)23-18(15)25/h1-11,22H/b15-11-,22-17-.
What are the key properties of [4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate?
[4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate has a molecular weight of 393.40 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 1295913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).