7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C18H16ClN5O4S — CID 112800794

IUPAC7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C18H16ClN5O4S/c19-12-1-2-15(24(27)28)14(9-12)17(26)22-5-3-21(4-6-22)11-13-10-16(25)23-7-8-29-18(23)20-13/h1-2,7-10H,3-6,11H2
InChIKeyDCPROALJLPJPHT-UHFFFAOYSA-N
MW433.88 g/mol
LogP2.28
Rot. Bonds4

About 7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 112800794) has the molecular formula C18H16ClN5O4S and a molecular weight of 433.88 g/mol. Its IUPAC name is 7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID112800794
Molecular FormulaC18H16ClN5O4S
Molecular Weight433.88 g/mol
Exact Mass433.06
IUPAC Name7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C18H16ClN5O4S/c19-12-1-2-15(24(27)28)14(9-12)17(26)22-5-3-21(4-6-22)11-13-10-16(25)23-7-8-29-18(23)20-13/h1-2,7-10H,3-6,11H2
InChIKeyDCPROALJLPJPHT-UHFFFAOYSA-N
XLogP2.28
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.88
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656410
7-[[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42920574
7-[[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46657670
7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656294
7-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17382749
7-[[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51313958
7-[[4-(3-hydroxynaphthalene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46666805
7-[[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51257557
7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55685953
7-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6464868
7-[[4-(1,2-dihydroacenaphthylene-5-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42925929
7-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60563539

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 112800794) is 7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(Cc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of 7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DCPROALJLPJPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O4S/c19-12-1-2-15(24(27)28)14(9-12)17(26)22-5-3-21(4-6-22)11-13-10-16(25)23-7-8-29-18(23)20-13/h1-2,7-10H,3-6,11H2.
What are the key properties of 7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 433.88 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 112800794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).