2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole

C15H17ClN2O2S — CID 174672169

IUPAC2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole
SMILESCCCCc1ncc(C(C[N+](=O)[O-])c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H17ClN2O2S/c1-2-3-4-15-17-9-14(21-15)13(10-18(19)20)11-5-7-12(16)8-6-11/h5-9,13H,2-4,10H2,1H3
InChIKeySPSGCKIWQZFGTJ-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.55
Rot. Bonds7

About 2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole

2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole (PubChem CID 174672169) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole
PubChem CID174672169
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole
SMILESCCCCc1ncc(C(C[N+](=O)[O-])c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H17ClN2O2S/c1-2-3-4-15-17-9-14(21-15)13(10-18(19)20)11-5-7-12(16)8-6-11/h5-9,13H,2-4,10H2,1H3
InChIKeySPSGCKIWQZFGTJ-UHFFFAOYSA-N
XLogP4.55
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole?
The IUPAC name of 2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole (CID 174672169) is 2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole.
What is the SMILES notation for 2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole?
The canonical SMILES for 2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole is CCCCc1ncc(C(C[N+](=O)[O-])c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole?
The InChIKey is SPSGCKIWQZFGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-2-3-4-15-17-9-14(21-15)13(10-18(19)20)11-5-7-12(16)8-6-11/h5-9,13H,2-4,10H2,1H3.
What are the key properties of 2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole?
2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole has a molecular weight of 324.83 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole is sourced from PubChem (CID 174672169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).