[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate

C18H13N5O4S2 — CID 2003441

IUPAC[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate
SMILES[H]/N=C1C(=C/c2ccc(OS(C)(=O)=O)cc2)/C(=O)N=C2SC(c3cccnc3)=NN2/1
InChIInChI=1S/C18H13N5O4S2/c1-29(25,26)27-13-6-4-11(5-7-13)9-14-15(19)23-18(21-16(14)24)28-17(22-23)12-3-2-8-20-10-12/h2-10,19H,1H3/b14-9-,19-15-
InChIKeySEKHTFNFTZJYEN-BUXXSPIWSA-N
MW427.47 g/mol
LogP2.09
Rot. Bonds4

About [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate

[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate (PubChem CID 2003441) has the molecular formula C18H13N5O4S2 and a molecular weight of 427.47 g/mol. Its IUPAC name is [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate
PubChem CID2003441
Molecular FormulaC18H13N5O4S2
Molecular Weight427.47 g/mol
Exact Mass427.04
IUPAC Name[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate
SMILES[H]/N=C1C(=C/c2ccc(OS(C)(=O)=O)cc2)/C(=O)N=C2SC(c3cccnc3)=NN2/1
InChIInChI=1S/C18H13N5O4S2/c1-29(25,26)27-13-6-4-11(5-7-13)9-14-15(19)23-18(21-16(14)24)28-17(22-23)12-3-2-8-20-10-12/h2-10,19H,1H3/b14-9-,19-15-
InChIKeySEKHTFNFTZJYEN-BUXXSPIWSA-N
XLogP2.09
TPSA125.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate with MolForge

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Related Compounds

[4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 3559973
6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3338693
(6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2018880
6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3563000
6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4640891
(6Z)-5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2019634
(6Z)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6586286
[2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate
CID 2007576
(6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2038352
(6Z)-5-imino-6-[[3-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2019678
5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007087
5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate (CID 2003441) is [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate is [H]/N=C1C(=C/c2ccc(OS(C)(=O)=O)cc2)/C(=O)N=C2SC(c3cccnc3)=NN2/1.
What is the InChIKey of [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate?
The InChIKey is SEKHTFNFTZJYEN-BUXXSPIWSA-N. The full InChI is InChI=1S/C18H13N5O4S2/c1-29(25,26)27-13-6-4-11(5-7-13)9-14-15(19)23-18(21-16(14)24)28-17(22-23)12-3-2-8-20-10-12/h2-10,19H,1H3/b14-9-,19-15-.
What are the key properties of [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate?
[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate has a molecular weight of 427.47 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate is sourced from PubChem (CID 2003441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).