methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate

C25H20Cl2N4O5S — CID 1426173

IUPACmethyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
SMILESCCCc1cc(=O)n2c(C(=O)Nc3ccc(C(=O)OC)cc3)c(C(=O)Nc3cc(Cl)cc(Cl)c3)sc2n1
InChIInChI=1S/C25H20Cl2N4O5S/c1-3-4-17-12-19(32)31-20(22(33)28-16-7-5-13(6-8-16)24(35)36-2)21(37-25(31)30-17)23(34)29-18-10-14(26)9-15(27)11-18/h5-12H,3-4H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyXGGQTLOCNDRTJO-UHFFFAOYSA-N
MW559.43 g/mol
LogP5.31
Rot. Bonds7

About methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate

methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate (PubChem CID 1426173) has the molecular formula C25H20Cl2N4O5S and a molecular weight of 559.43 g/mol. Its IUPAC name is methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
PubChem CID1426173
Molecular FormulaC25H20Cl2N4O5S
Molecular Weight559.43 g/mol
Exact Mass558.05
IUPAC Namemethyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
SMILESCCCc1cc(=O)n2c(C(=O)Nc3ccc(C(=O)OC)cc3)c(C(=O)Nc3cc(Cl)cc(Cl)c3)sc2n1
InChIInChI=1S/C25H20Cl2N4O5S/c1-3-4-17-12-19(32)31-20(22(33)28-16-7-5-13(6-8-16)24(35)36-2)21(37-25(31)30-17)23(34)29-18-10-14(26)9-15(27)11-18/h5-12H,3-4H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyXGGQTLOCNDRTJO-UHFFFAOYSA-N
XLogP5.31
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.43
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate (CID 1426173) is methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate is CCCc1cc(=O)n2c(C(=O)Nc3ccc(C(=O)OC)cc3)c(C(=O)Nc3cc(Cl)cc(Cl)c3)sc2n1.
What is the InChIKey of methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate?
The InChIKey is XGGQTLOCNDRTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O5S/c1-3-4-17-12-19(32)31-20(22(33)28-16-7-5-13(6-8-16)24(35)36-2)21(37-25(31)30-17)23(34)29-18-10-14(26)9-15(27)11-18/h5-12H,3-4H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate?
methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate has a molecular weight of 559.43 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 1426173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).