3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C18H14Cl2N4O2S2 — CID 42906271

IUPAC3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC1CN(C(=O)Cn2cnc3sccc3c2=O)/C(=N/c2ccc(Cl)c(Cl)c2)S1
InChIInChI=1S/C18H14Cl2N4O2S2/c1-10-7-24(18(28-10)22-11-2-3-13(19)14(20)6-11)15(25)8-23-9-21-16-12(17(23)26)4-5-27-16/h2-6,9-10H,7-8H2,1H3/b22-18-
InChIKeyVVBUCEHBZLJADQ-PYCFMQQDSA-N
MW453.38 g/mol
LogP4.42
Rot. Bonds3

About 3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 42906271) has the molecular formula C18H14Cl2N4O2S2 and a molecular weight of 453.38 g/mol. Its IUPAC name is 3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID42906271
Molecular FormulaC18H14Cl2N4O2S2
Molecular Weight453.38 g/mol
Exact Mass451.99
IUPAC Name3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC1CN(C(=O)Cn2cnc3sccc3c2=O)/C(=N/c2ccc(Cl)c(Cl)c2)S1
InChIInChI=1S/C18H14Cl2N4O2S2/c1-10-7-24(18(28-10)22-11-2-3-13(19)14(20)6-11)15(25)8-23-9-21-16-12(17(23)26)4-5-27-16/h2-6,9-10H,7-8H2,1H3/b22-18-
InChIKeyVVBUCEHBZLJADQ-PYCFMQQDSA-N
XLogP4.42
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 42906271) is 3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is CC1CN(C(=O)Cn2cnc3sccc3c2=O)/C(=N/c2ccc(Cl)c(Cl)c2)S1.
What is the InChIKey of 3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VVBUCEHBZLJADQ-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2S2/c1-10-7-24(18(28-10)22-11-2-3-13(19)14(20)6-11)15(25)8-23-9-21-16-12(17(23)26)4-5-27-16/h2-6,9-10H,7-8H2,1H3/b22-18-.
What are the key properties of 3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 453.38 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42906271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).