(6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C18H16N4O5S3 — CID 46255019

IUPAC(6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(SCc3ccco3)o2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1
InChIInChI=1S/C18H16N4O5S3/c1-10(2)30(24,25)18-21-29-17-20-16(23)13(15(19)22(17)18)8-11-5-6-14(27-11)28-9-12-4-3-7-26-12/h3-8,10,19H,9H2,1-2H3/b13-8-,19-15+
InChIKeyUQVQVXBADWBEQA-YPHXTKORSA-N
MW464.55 g/mol
LogP3.56
Rot. Bonds5

About (6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

(6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46255019) has the molecular formula C18H16N4O5S3 and a molecular weight of 464.55 g/mol. Its IUPAC name is (6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID46255019
Molecular FormulaC18H16N4O5S3
Molecular Weight464.55 g/mol
Exact Mass464.03
IUPAC Name(6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(SCc3ccco3)o2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1
InChIInChI=1S/C18H16N4O5S3/c1-10(2)30(24,25)18-21-29-17-20-16(23)13(15(19)22(17)18)8-11-5-6-14(27-11)28-9-12-4-3-7-26-12/h3-8,10,19H,9H2,1-2H3/b13-8-,19-15+
InChIKeyUQVQVXBADWBEQA-YPHXTKORSA-N
XLogP3.56
TPSA129.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.56
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46255019) is (6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(SCc3ccco3)o2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1.
What is the InChIKey of (6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is UQVQVXBADWBEQA-YPHXTKORSA-N. The full InChI is InChI=1S/C18H16N4O5S3/c1-10(2)30(24,25)18-21-29-17-20-16(23)13(15(19)22(17)18)8-11-5-6-14(27-11)28-9-12-4-3-7-26-12/h3-8,10,19H,9H2,1-2H3/b13-8-,19-15+.
What are the key properties of (6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
(6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 464.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46255019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).