5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione

C35H32N10O2S4 — CID 69331709

IUPAC5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione
SMILESCC(CC1(CC(C)Nc2nccc(-c3cnc(Sc4ccccc4)s3)n2)NC(=O)NC1=O)Nc1nccc(-c2cnc(Sc3ccccc3)s2)n1
InChIInChI=1S/C35H32N10O2S4/c1-21(40-30-36-15-13-25(42-30)27-19-38-33(50-27)48-23-9-5-3-6-10-23)17-35(29(46)44-32(47)45-35)18-22(2)41-31-37-16-14-26(43-31)28-20-39-34(51-28)49-24-11-7-4-8-12-24/h3-16,19-22H,17-18H2,1-2H3,(H,36,40,42)(H,37,41,43)(H2,44,45,46,47)
InChIKeyIUCWBKKAQYUJFP-UHFFFAOYSA-N
MW752.98 g/mol
LogP7.48
Rot. Bonds14

About 5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione

5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione (PubChem CID 69331709) has the molecular formula C35H32N10O2S4 and a molecular weight of 752.98 g/mol. Its IUPAC name is 5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione
PubChem CID69331709
Molecular FormulaC35H32N10O2S4
Molecular Weight752.98 g/mol
Exact Mass752.16
IUPAC Name5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione
SMILESCC(CC1(CC(C)Nc2nccc(-c3cnc(Sc4ccccc4)s3)n2)NC(=O)NC1=O)Nc1nccc(-c2cnc(Sc3ccccc3)s2)n1
InChIInChI=1S/C35H32N10O2S4/c1-21(40-30-36-15-13-25(42-30)27-19-38-33(50-27)48-23-9-5-3-6-10-23)17-35(29(46)44-32(47)45-35)18-22(2)41-31-37-16-14-26(43-31)28-20-39-34(51-28)49-24-11-7-4-8-12-24/h3-16,19-22H,17-18H2,1-2H3,(H,36,40,42)(H,37,41,43)(H2,44,45,46,47)
InChIKeyIUCWBKKAQYUJFP-UHFFFAOYSA-N
XLogP7.48
TPSA159.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.98
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione (CID 69331709) is 5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione is CC(CC1(CC(C)Nc2nccc(-c3cnc(Sc4ccccc4)s3)n2)NC(=O)NC1=O)Nc1nccc(-c2cnc(Sc3ccccc3)s2)n1.
What is the InChIKey of 5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione?
The InChIKey is IUCWBKKAQYUJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N10O2S4/c1-21(40-30-36-15-13-25(42-30)27-19-38-33(50-27)48-23-9-5-3-6-10-23)17-35(29(46)44-32(47)45-35)18-22(2)41-31-37-16-14-26(43-31)28-20-39-34(51-28)49-24-11-7-4-8-12-24/h3-16,19-22H,17-18H2,1-2H3,(H,36,40,42)(H,37,41,43)(H2,44,45,46,47).
What are the key properties of 5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione?
5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione has a molecular weight of 752.98 g/mol, XLogP of 7.48, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis[2-[[4-(2-phenylsulfanyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 69331709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).