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

C24H19ClN4O5S — CID 1426191

IUPACmethyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C24H19ClN4O5S/c1-12-4-7-16(11-17(12)25)28-21(31)19-20(35-24-26-13(2)10-18(30)29(19)24)22(32)27-15-8-5-14(6-9-15)23(33)34-3/h4-11H,1-3H3,(H,27,32)(H,28,31)
InChIKeyATUCGAOOTAWRNU-UHFFFAOYSA-N
MW510.96 g/mol
LogP4.32
Rot. Bonds5

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

methyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 1426191) has the molecular formula C24H19ClN4O5S and a molecular weight of 510.96 g/mol. Its IUPAC name is methyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate
PubChem CID1426191
Molecular FormulaC24H19ClN4O5S
Molecular Weight510.96 g/mol
Exact Mass510.08
IUPAC Namemethyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C24H19ClN4O5S/c1-12-4-7-16(11-17(12)25)28-21(31)19-20(35-24-26-13(2)10-18(30)29(19)24)22(32)27-15-8-5-14(6-9-15)23(33)34-3/h4-11H,1-3H3,(H,27,32)(H,28,31)
InChIKeyATUCGAOOTAWRNU-UHFFFAOYSA-N
XLogP4.32
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.96
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
CID 1426173
7-methyl-3-N-(4-methylphenyl)-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
CID 1426222
3-N-(4-bromophenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
CID 1426218
methyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1129160
methyl 4-[[6-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199478
methyl 4-[[2-(3-chloro-4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109269197
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
methyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1129124
methyl 4-[[2-[(3-chloro-4-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221255
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1125057
4-N-(3-chloro-4-methylphenyl)-2-N-(4-methoxyphenyl)pyridine-2,4-dicarboxamide
CID 109092947
methyl 4-[(2,6-dichloropyridine-4-carbonyl)amino]benzoate
CID 26098317

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate (CID 1426191) is methyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate?
The InChIKey is ATUCGAOOTAWRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O5S/c1-12-4-7-16(11-17(12)25)28-21(31)19-20(35-24-26-13(2)10-18(30)29(19)24)22(32)27-15-8-5-14(6-9-15)23(33)34-3/h4-11H,1-3H3,(H,27,32)(H,28,31).
What are the key properties of methyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate?
methyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 510.96 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 1426191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).