N-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C14H12ClN3O2S — CID 4130101

IUPACN-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1Cl
InChIInChI=1S/C14H12ClN3O2S/c1-8-2-3-9(6-11(8)15)17-12(19)10-7-16-14-18(13(10)20)4-5-21-14/h2-3,6-7H,4-5H2,1H3,(H,17,19)
InChIKeyXDMGZUGQNIIXNU-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.56
Rot. Bonds2

About N-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 4130101) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID4130101
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC NameN-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1Cl
InChIInChI=1S/C14H12ClN3O2S/c1-8-2-3-9(6-11(8)15)17-12(19)10-7-16-14-18(13(10)20)4-5-21-14/h2-3,6-7H,4-5H2,1H3,(H,17,19)
InChIKeyXDMGZUGQNIIXNU-UHFFFAOYSA-N
XLogP2.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 4130101) is N-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is XDMGZUGQNIIXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-8-2-3-9(6-11(8)15)17-12(19)10-7-16-14-18(13(10)20)4-5-21-14/h2-3,6-7H,4-5H2,1H3,(H,17,19).
What are the key properties of N-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 321.79 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4130101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).