(5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C19H15N3O4S — CID 136811211

IUPAC(5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](Cc2ccc(OCc3nc4ccccc4c(=O)[nH]3)cc2)S1
InChIInChI=1S/C19H15N3O4S/c23-17-13-3-1-2-4-14(13)20-16(21-17)10-26-12-7-5-11(6-8-12)9-15-18(24)22-19(25)27-15/h1-8,15H,9-10H2,(H,20,21,23)(H,22,24,25)/t15-/m0/s1
InChIKeyNMKCCRXUVPKGEH-HNNXBMFYSA-N
MW381.41 g/mol
LogP2.40
Rot. Bonds5

About (5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

(5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 136811211) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is (5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID136811211
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name(5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](Cc2ccc(OCc3nc4ccccc4c(=O)[nH]3)cc2)S1
InChIInChI=1S/C19H15N3O4S/c23-17-13-3-1-2-4-14(13)20-16(21-17)10-26-12-7-5-11(6-8-12)9-15-18(24)22-19(25)27-15/h1-8,15H,9-10H2,(H,20,21,23)(H,22,24,25)/t15-/m0/s1
InChIKeyNMKCCRXUVPKGEH-HNNXBMFYSA-N
XLogP2.40
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
5-[[4-(2-indazol-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141191871
5-[[4-[(1-cyclopentylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 127027660
2-(pyridin-3-yloxymethyl)-3H-quinazolin-4-one
CID 136926494
5-[[4-[5-[3-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416604
5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59994027
(4-oxo-3H-quinazolin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 135734857
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141462409
(5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 98005992
(5R)-5-[[4-[2-[methyl-(5-phenylmethoxy-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 95162135
5-[[4-[[1-methyl-6-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 86758444
5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 150398739

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 136811211) is (5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)[C@H](Cc2ccc(OCc3nc4ccccc4c(=O)[nH]3)cc2)S1.
What is the InChIKey of (5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NMKCCRXUVPKGEH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c23-17-13-3-1-2-4-14(13)20-16(21-17)10-26-12-7-5-11(6-8-12)9-15-18(24)22-19(25)27-15/h1-8,15H,9-10H2,(H,20,21,23)(H,22,24,25)/t15-/m0/s1.
What are the key properties of (5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
(5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 381.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 136811211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).