1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one

C21H17ClN2O4S — CID 57396547

IUPAC1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1Cl
InChIInChI=1S/C21H17ClN2O4S/c1-3-13(2)21(25)17-9-8-16(10-18(17)22)28-11-20-23-19(12-29-20)14-4-6-15(7-5-14)24(26)27/h4-10,12H,2-3,11H2,1H3
InChIKeyKUYXSJDFCIZWNF-UHFFFAOYSA-N
MW428.90 g/mol
LogP6.10
Rot. Bonds8

About 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one

1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one (PubChem CID 57396547) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one
PubChem CID57396547
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1Cl
InChIInChI=1S/C21H17ClN2O4S/c1-3-13(2)21(25)17-9-8-16(10-18(17)22)28-11-20-23-19(12-29-20)14-4-6-15(7-5-14)24(26)27/h4-10,12H,2-3,11H2,1H3
InChIKeyKUYXSJDFCIZWNF-UHFFFAOYSA-N
XLogP6.10
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one 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 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?
The IUPAC name of 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one (CID 57396547) is 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one.
What is the SMILES notation for 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?
The canonical SMILES for 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one is C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?
The InChIKey is KUYXSJDFCIZWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-3-13(2)21(25)17-9-8-16(10-18(17)22)28-11-20-23-19(12-29-20)14-4-6-15(7-5-14)24(26)27/h4-10,12H,2-3,11H2,1H3.
What are the key properties of 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?
1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one has a molecular weight of 428.90 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one is sourced from PubChem (CID 57396547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).