3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one

C10H7ClN2O3S — CID 115669198

IUPAC3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one
SMILESO=c1sccn1Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H7ClN2O3S/c11-8-1-2-9(13(15)16)7(5-8)6-12-3-4-17-10(12)14/h1-5H,6H2
InChIKeyCPOJMELTXNXAIB-UHFFFAOYSA-N
MW270.70 g/mol
LogP2.52
Rot. Bonds3

About 3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one

3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one (PubChem CID 115669198) has the molecular formula C10H7ClN2O3S and a molecular weight of 270.70 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one
PubChem CID115669198
Molecular FormulaC10H7ClN2O3S
Molecular Weight270.70 g/mol
Exact Mass269.99
IUPAC Name3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one
SMILESO=c1sccn1Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H7ClN2O3S/c11-8-1-2-9(13(15)16)7(5-8)6-12-3-4-17-10(12)14/h1-5H,6H2
InChIKeyCPOJMELTXNXAIB-UHFFFAOYSA-N
XLogP2.52
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.70
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 79580591
[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methanol
CID 79580068
1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625210
3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one
CID 55206367
1-[(5-chloro-2-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 79580942
3-[(2,5-difluorophenyl)methyl]-1,3-thiazol-2-one
CID 115659281
[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 79580932
1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 2846133
1-[(2,5-dichlorophenyl)methyl]-7-nitroindole
CID 114936220
N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 79556012
1-[(5-chloro-2-nitrophenyl)methyl]pyrazol-4-ol
CID 116799335
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
CID 80701975

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one (CID 115669198) is 3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one is O=c1sccn1Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one?
The InChIKey is CPOJMELTXNXAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3S/c11-8-1-2-9(13(15)16)7(5-8)6-12-3-4-17-10(12)14/h1-5H,6H2.
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one?
3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one has a molecular weight of 270.70 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 115669198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).