(5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione

C22H17FN4O4S2 — CID 89205863

IUPAC(5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3nc(-c4ccc(F)cc4)cs3)NC(=O)N(S)C1=O)C2
InChIInChI=1S/C22H17FN4O4S2/c1-31-15-7-4-13-9-26(18(28)16(13)8-15)11-22(20(29)27(32)21(30)25-22)19-24-17(10-33-19)12-2-5-14(23)6-3-12/h2-8,10,32H,9,11H2,1H3,(H,25,30)/t22-/m0/s1
InChIKeyZWOVUPLEBJBPOG-QFIPXVFZSA-N
MW484.53 g/mol
LogP3.21
Rot. Bonds5

About (5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione

(5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione (PubChem CID 89205863) has the molecular formula C22H17FN4O4S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is (5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione
PubChem CID89205863
Molecular FormulaC22H17FN4O4S2
Molecular Weight484.53 g/mol
Exact Mass484.07
IUPAC Name(5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3nc(-c4ccc(F)cc4)cs3)NC(=O)N(S)C1=O)C2
InChIInChI=1S/C22H17FN4O4S2/c1-31-15-7-4-13-9-26(18(28)16(13)8-15)11-22(20(29)27(32)21(30)25-22)19-24-17(10-33-19)12-2-5-14(23)6-3-12/h2-8,10,32H,9,11H2,1H3,(H,25,30)/t22-/m0/s1
InChIKeyZWOVUPLEBJBPOG-QFIPXVFZSA-N
XLogP3.21
TPSA91.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione (CID 89205863) is (5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3nc(-c4ccc(F)cc4)cs3)NC(=O)N(S)C1=O)C2.
What is the InChIKey of (5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione?
The InChIKey is ZWOVUPLEBJBPOG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17FN4O4S2/c1-31-15-7-4-13-9-26(18(28)16(13)8-15)11-22(20(29)27(32)21(30)25-22)19-24-17(10-33-19)12-2-5-14(23)6-3-12/h2-8,10,32H,9,11H2,1H3,(H,25,30)/t22-/m0/s1.
What are the key properties of (5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione?
(5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione has a molecular weight of 484.53 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione is sourced from PubChem (CID 89205863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).