N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C25H30N4O2S3 — CID 126479122

IUPACN,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCN(CC)CC.CCOc1ccc(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3)c2=O)cc1
InChIInChI=1S/C19H15N3O2S3.C6H15N/c1-2-24-14-10-8-13(9-11-14)22-17(23)15-16(20-18(22)25)21(19(26)27-15)12-6-4-3-5-7-12;1-4-7(5-2)6-3/h3-11H,2H2,1H3,(H,20,25);4-6H2,1-3H3
InChIKeyHEQCMSNYQVXJDP-UHFFFAOYSA-N
MW514.74 g/mol
LogP6.38
Rot. Bonds7

About N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 126479122) has the molecular formula C25H30N4O2S3 and a molecular weight of 514.74 g/mol. Its IUPAC name is N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound NameN,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID126479122
Molecular FormulaC25H30N4O2S3
Molecular Weight514.74 g/mol
Exact Mass514.15
IUPAC NameN,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCN(CC)CC.CCOc1ccc(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3)c2=O)cc1
InChIInChI=1S/C19H15N3O2S3.C6H15N/c1-2-24-14-10-8-13(9-11-14)22-17(23)15-16(20-18(22)25)21(19(26)27-15)12-6-4-3-5-7-12;1-4-7(5-2)6-3/h3-11H,2H2,1H3,(H,20,25);4-6H2,1-3H3
InChIKeyHEQCMSNYQVXJDP-UHFFFAOYSA-N
XLogP6.38
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 126479122) is N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCN(CC)CC.CCOc1ccc(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3)c2=O)cc1.
What is the InChIKey of N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HEQCMSNYQVXJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S3.C6H15N/c1-2-24-14-10-8-13(9-11-14)22-17(23)15-16(20-18(22)25)21(19(26)27-15)12-6-4-3-5-7-12;1-4-7(5-2)6-3/h3-11H,2H2,1H3,(H,20,25);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 514.74 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 126479122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).