[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate

C18H14ClN3O5S — CID 16797411

IUPAC[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCc2csc(COc3ccc(Cl)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClN3O5S/c19-12-2-4-14(5-3-12)26-9-17-21-13(10-28-17)8-27-18(23)11-1-6-15(20)16(7-11)22(24)25/h1-7,10H,8-9,20H2
InChIKeyRSPMVTSDOSLJQW-UHFFFAOYSA-N
MW419.85 g/mol
LogP4.22
Rot. Bonds7

About [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate

[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate (PubChem CID 16797411) has the molecular formula C18H14ClN3O5S and a molecular weight of 419.85 g/mol. Its IUPAC name is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate
PubChem CID16797411
Molecular FormulaC18H14ClN3O5S
Molecular Weight419.85 g/mol
Exact Mass419.03
IUPAC Name[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCc2csc(COc3ccc(Cl)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClN3O5S/c19-12-2-4-14(5-3-12)26-9-17-21-13(10-28-17)8-27-18(23)11-1-6-15(20)16(7-11)22(24)25/h1-7,10H,8-9,20H2
InChIKeyRSPMVTSDOSLJQW-UHFFFAOYSA-N
XLogP4.22
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 16601206
(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
CID 4651314
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16595708
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 46661019
(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate
CID 18165720
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 7257413
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 27795603
ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 27285649
(2-methyl-1,3-thiazol-4-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678347
4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid
CID 99796604
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate (CID 16797411) is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCc2csc(COc3ccc(Cl)cc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate?
The InChIKey is RSPMVTSDOSLJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5S/c19-12-2-4-14(5-3-12)26-9-17-21-13(10-28-17)8-27-18(23)11-1-6-15(20)16(7-11)22(24)25/h1-7,10H,8-9,20H2.
What are the key properties of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate?
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate has a molecular weight of 419.85 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate is sourced from PubChem (CID 16797411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).