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

C19H13ClN4O5S2 — CID 46505272

IUPAC[2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate
SMILES[H]/N=C1C(=C/c2cc(Cl)c(OC(=O)c3ccco3)c(OC)c2)/C(=O)N=C2SN=C(SC)N2/1
InChIInChI=1S/C19H13ClN4O5S2/c1-27-13-8-9(7-11(20)14(13)29-17(26)12-4-3-5-28-12)6-10-15(21)24-18(22-16(10)25)31-23-19(24)30-2/h3-8,21H,1-2H3/b10-6-,21-15-
InChIKeyFYCPMSHPWOEFOB-ZJFZADHNSA-N
MW476.92 g/mol
LogP4.10
Rot. Bonds4

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

[2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate (PubChem CID 46505272) has the molecular formula C19H13ClN4O5S2 and a molecular weight of 476.92 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate
PubChem CID46505272
Molecular FormulaC19H13ClN4O5S2
Molecular Weight476.92 g/mol
Exact Mass476.00
IUPAC Name[2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate
SMILES[H]/N=C1C(=C/c2cc(Cl)c(OC(=O)c3ccco3)c(OC)c2)/C(=O)N=C2SN=C(SC)N2/1
InChIInChI=1S/C19H13ClN4O5S2/c1-27-13-8-9(7-11(20)14(13)29-17(26)12-4-3-5-28-12)6-10-15(21)24-18(22-16(10)25)31-23-19(24)30-2/h3-8,21H,1-2H3/b10-6-,21-15-
InChIKeyFYCPMSHPWOEFOB-ZJFZADHNSA-N
XLogP4.10
TPSA117.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Analyze [2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate with MolForge

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Related Compounds

(6Z)-6-[[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505220
(6Z)-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 6074733
[2-ethoxy-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46248218
[2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate
CID 4563392
[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2934332
5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 5203282
[2-chloro-4-[(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate
CID 4011581
(6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46253167
(6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 6060983
(2-chloro-4-formyl-6-methoxyphenyl) furan-2-carboxylate
CID 974648
[4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate
CID 24789771
[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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate (CID 46505272) is [2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate is [H]/N=C1C(=C/c2cc(Cl)c(OC(=O)c3ccco3)c(OC)c2)/C(=O)N=C2SN=C(SC)N2/1.
What is the InChIKey of [2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate?
The InChIKey is FYCPMSHPWOEFOB-ZJFZADHNSA-N. The full InChI is InChI=1S/C19H13ClN4O5S2/c1-27-13-8-9(7-11(20)14(13)29-17(26)12-4-3-5-28-12)6-10-15(21)24-18(22-16(10)25)31-23-19(24)30-2/h3-8,21H,1-2H3/b10-6-,21-15-.
What are the key properties of [2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate?
[2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate has a molecular weight of 476.92 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 46505272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).