[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate

C19H17N3O5S — CID 7257413

IUPAC[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2csc(-c3ccc(OC)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O5S/c1-20-16-8-5-13(9-17(16)22(24)25)19(23)27-10-14-11-28-18(21-14)12-3-6-15(26-2)7-4-12/h3-9,11,20H,10H2,1-2H3
InChIKeyZCKMSUCBZSBGOU-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.13
Rot. Bonds7

About [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate (PubChem CID 7257413) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
PubChem CID7257413
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2csc(-c3ccc(OC)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O5S/c1-20-16-8-5-13(9-17(16)22(24)25)19(23)27-10-14-11-28-18(21-14)12-3-6-15(26-2)7-4-12/h3-9,11,20H,10H2,1-2H3
InChIKeyZCKMSUCBZSBGOU-UHFFFAOYSA-N
XLogP4.13
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 7785923
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
CID 7795094
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9390927
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 41280108
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192264
pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 46558384
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 7667639
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
CID 8747800
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235569
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27195959

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate (CID 7257413) is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCc2csc(-c3ccc(OC)cc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate?
The InChIKey is ZCKMSUCBZSBGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-20-16-8-5-13(9-17(16)22(24)25)19(23)27-10-14-11-28-18(21-14)12-3-6-15(26-2)7-4-12/h3-9,11,20H,10H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate?
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate has a molecular weight of 399.43 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7257413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).