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

C23H15ClN4O4S2 — CID 46252309

IUPAC(6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(-c3ccccc3Cl)o2)\C(=O)N=C2SN=C(S(=O)(=O)Cc3ccccc3)N2\1
InChIInChI=1S/C23H15ClN4O4S2/c24-18-9-5-4-8-16(18)19-11-10-15(32-19)12-17-20(25)28-22(26-21(17)29)33-27-23(28)34(30,31)13-14-6-2-1-3-7-14/h1-12,25H,13H2/b17-12-,25-20+
InChIKeyUECXKVKWGQILEY-ZBVZTNJISA-N
MW510.98 g/mol
LogP4.79
Rot. Bonds4

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

(6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46252309) has the molecular formula C23H15ClN4O4S2 and a molecular weight of 510.98 g/mol. Its IUPAC name is (6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID46252309
Molecular FormulaC23H15ClN4O4S2
Molecular Weight510.98 g/mol
Exact Mass510.02
IUPAC Name(6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(-c3ccccc3Cl)o2)\C(=O)N=C2SN=C(S(=O)(=O)Cc3ccccc3)N2\1
InChIInChI=1S/C23H15ClN4O4S2/c24-18-9-5-4-8-16(18)19-11-10-15(32-19)12-17-20(25)28-22(26-21(17)29)33-27-23(28)34(30,31)13-14-6-2-1-3-7-14/h1-12,25H,13H2/b17-12-,25-20+
InChIKeyUECXKVKWGQILEY-ZBVZTNJISA-N
XLogP4.79
TPSA116.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 54.79
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of (6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46252309) is (6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(-c3ccccc3Cl)o2)\C(=O)N=C2SN=C(S(=O)(=O)Cc3ccccc3)N2\1.
What is the InChIKey of (6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is UECXKVKWGQILEY-ZBVZTNJISA-N. The full InChI is InChI=1S/C23H15ClN4O4S2/c24-18-9-5-4-8-16(18)19-11-10-15(32-19)12-17-20(25)28-22(26-21(17)29)33-27-23(28)34(30,31)13-14-6-2-1-3-7-14/h1-12,25H,13H2/b17-12-,25-20+.
What are the key properties of (6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
(6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 510.98 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46252309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).