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

C16H13BrN4O4S2 — CID 89205865

IUPAC(5R)-5-(4-bromo-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(Br)cs3)NC(=O)N(S)C1=O)C2
InChIInChI=1S/C16H13BrN4O4S2/c1-25-9-3-2-8-5-20(12(22)10(8)4-9)7-16(13-18-11(17)6-27-13)14(23)21(26)15(24)19-16/h2-4,6,26H,5,7H2,1H3,(H,19,24)/t16-/m0/s1
InChIKeyMMKGUUKCBZEBKC-INIZCTEOSA-N
MW469.34 g/mol
LogP2.16
Rot. Bonds4

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

(5R)-5-(4-bromo-1,3-thiazol-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione (PubChem CID 89205865) has the molecular formula C16H13BrN4O4S2 and a molecular weight of 469.34 g/mol. Its IUPAC name is (5R)-5-(4-bromo-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-bromo-1,3-thiazol-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione
PubChem CID89205865
Molecular FormulaC16H13BrN4O4S2
Molecular Weight469.34 g/mol
Exact Mass467.96
IUPAC Name(5R)-5-(4-bromo-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(Br)cs3)NC(=O)N(S)C1=O)C2
InChIInChI=1S/C16H13BrN4O4S2/c1-25-9-3-2-8-5-20(12(22)10(8)4-9)7-16(13-18-11(17)6-27-13)14(23)21(26)15(24)19-16/h2-4,6,26H,5,7H2,1H3,(H,19,24)/t16-/m0/s1
InChIKeyMMKGUUKCBZEBKC-INIZCTEOSA-N
XLogP2.16
TPSA91.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 52.16
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'}

Analyze (5R)-5-(4-bromo-1,3-thiazol-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione 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 (5R)-5-(4-bromo-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-bromo-1,3-thiazol-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione (CID 89205865) is (5R)-5-(4-bromo-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-bromo-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-bromo-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(Br)cs3)NC(=O)N(S)C1=O)C2.
What is the InChIKey of (5R)-5-(4-bromo-1,3-thiazol-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione?
The InChIKey is MMKGUUKCBZEBKC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H13BrN4O4S2/c1-25-9-3-2-8-5-20(12(22)10(8)4-9)7-16(13-18-11(17)6-27-13)14(23)21(26)15(24)19-16/h2-4,6,26H,5,7H2,1H3,(H,19,24)/t16-/m0/s1.
What are the key properties of (5R)-5-(4-bromo-1,3-thiazol-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-sulfanylimidazolidine-2,4-dione?
(5R)-5-(4-bromo-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 469.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-bromo-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 89205865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).