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

C15H13ClN4O4S — CID 17474347

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C15H13ClN4O4S/c1-18(8-9-6-10(20(23)24)2-3-12(9)16)13(21)11-7-17-15-19(14(11)22)4-5-25-15/h2-3,6-7H,4-5,8H2,1H3
InChIKeyWXKGMADBQXSPOQ-UHFFFAOYSA-N
MW380.81 g/mol
LogP2.18
Rot. Bonds4

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

N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 17474347) has the molecular formula C15H13ClN4O4S and a molecular weight of 380.81 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID17474347
Molecular FormulaC15H13ClN4O4S
Molecular Weight380.81 g/mol
Exact Mass380.03
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C15H13ClN4O4S/c1-18(8-9-6-10(20(23)24)2-3-12(9)16)13(21)11-7-17-15-19(14(11)22)4-5-25-15/h2-3,6-7H,4-5,8H2,1H3
InChIKeyWXKGMADBQXSPOQ-UHFFFAOYSA-N
XLogP2.18
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 17474347) is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1cnc2n(c1=O)CCS2.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is WXKGMADBQXSPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4S/c1-18(8-9-6-10(20(23)24)2-3-12(9)16)13(21)11-7-17-15-19(14(11)22)4-5-25-15/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 380.81 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 17474347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).