1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea

C19H18N4O4S — CID 47076384

IUPAC1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea
SMILESCOc1ccc(-c2csc(CCNC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C19H18N4O4S/c1-27-16-8-2-13(3-9-16)17-12-28-18(22-17)10-11-20-19(24)21-14-4-6-15(7-5-14)23(25)26/h2-9,12H,10-11H2,1H3,(H2,20,21,24)
InChIKeyDAKVQARJUACFAS-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.09
Rot. Bonds7

About 1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea

1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea (PubChem CID 47076384) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea
PubChem CID47076384
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea
SMILESCOc1ccc(-c2csc(CCNC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C19H18N4O4S/c1-27-16-8-2-13(3-9-16)17-12-28-18(22-17)10-11-20-19(24)21-14-4-6-15(7-5-14)23(25)26/h2-9,12H,10-11H2,1H3,(H2,20,21,24)
InChIKeyDAKVQARJUACFAS-UHFFFAOYSA-N
XLogP4.09
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]urea
CID 71691444
3,4-dimethoxy-N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide
CID 54773773
N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-2-methylpropanamide
CID 39071665
1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 71691474
1-phenyl-3-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]urea
CID 110317790
N-[4-[2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]phenyl]acetamide
CID 82103470
N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-4-methoxybenzamide
CID 1497766
N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-2,2-diphenylacetamide
CID 39071719
1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea
CID 4233640
N-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
CID 110650248
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-2,5-dimethylfuran-3-carboxamide
CID 75537694

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea (CID 47076384) is 1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea is COc1ccc(-c2csc(CCNC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea?
The InChIKey is DAKVQARJUACFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-27-16-8-2-13(3-9-16)17-12-28-18(22-17)10-11-20-19(24)21-14-4-6-15(7-5-14)23(25)26/h2-9,12H,10-11H2,1H3,(H2,20,21,24).
What are the key properties of 1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea?
1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea has a molecular weight of 398.44 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 47076384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).