(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C21H19N3O4S2 — CID 1323990

IUPAC(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1nnc(N2C(=O)C(=O)C(=C(O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccs2)s1
InChIInChI=1S/C21H19N3O4S2/c1-11(2)28-14-8-6-13(7-9-14)18(25)16-17(15-5-4-10-29-15)24(20(27)19(16)26)21-23-22-12(3)30-21/h4-11,17,25H,1-3H3/t17-/m0/s1
InChIKeyFRTBSMKUGIOQPN-KRWDZBQOSA-N
MW441.53 g/mol
LogP4.32
Rot. Bonds5

About (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 1323990) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID1323990
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC Name(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1nnc(N2C(=O)C(=O)C(=C(O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccs2)s1
InChIInChI=1S/C21H19N3O4S2/c1-11(2)28-14-8-6-13(7-9-14)18(25)16-17(15-5-4-10-29-15)24(20(27)19(16)26)21-23-22-12(3)30-21/h4-11,17,25H,1-3H3/t17-/m0/s1
InChIKeyFRTBSMKUGIOQPN-KRWDZBQOSA-N
XLogP4.32
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3703967
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 98302347
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723042
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 23906810
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587982
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587373
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722868
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 42387325
(4Z)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588243
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624310
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722955
(4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622212

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 1323990) is (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1nnc(N2C(=O)C(=O)C(=C(O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccs2)s1.
What is the InChIKey of (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is FRTBSMKUGIOQPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-11(2)28-14-8-6-13(7-9-14)18(25)16-17(15-5-4-10-29-15)24(20(27)19(16)26)21-23-22-12(3)30-21/h4-11,17,25H,1-3H3/t17-/m0/s1.
What are the key properties of (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 441.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1323990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).