[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate

C18H13ClN2O4S — CID 7813594

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
SMILESCc1ccc(-c2nc(COC(=O)c3cc([N+](=O)[O-])ccc3Cl)cs2)cc1
InChIInChI=1S/C18H13ClN2O4S/c1-11-2-4-12(5-3-11)17-20-13(10-26-17)9-25-18(22)15-8-14(21(23)24)6-7-16(15)19/h2-8,10H,9H2,1H3
InChIKeyVBNNGGLLKJXRHR-UHFFFAOYSA-N
MW388.83 g/mol
LogP5.04
Rot. Bonds5

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate (PubChem CID 7813594) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
PubChem CID7813594
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
SMILESCc1ccc(-c2nc(COC(=O)c3cc([N+](=O)[O-])ccc3Cl)cs2)cc1
InChIInChI=1S/C18H13ClN2O4S/c1-11-2-4-12(5-3-11)17-20-13(10-26-17)9-25-18(22)15-8-14(21(23)24)6-7-16(15)19/h2-8,10H,9H2,1H3
InChIKeyVBNNGGLLKJXRHR-UHFFFAOYSA-N
XLogP5.04
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.83
LogP ≤ 55.04
H-Bond Donors ≤ 50
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'}

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Related Compounds

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate
CID 8647607
(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16960259
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 31273220
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
CID 7795094
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
CID 7866284
4-(methoxymethyl)-2-(4-nitrophenyl)-1,3-thiazole
CID 107511770
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324602
(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate
CID 35629358
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509270

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate (CID 7813594) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate is Cc1ccc(-c2nc(COC(=O)c3cc([N+](=O)[O-])ccc3Cl)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate?
The InChIKey is VBNNGGLLKJXRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c1-11-2-4-12(5-3-11)17-20-13(10-26-17)9-25-18(22)15-8-14(21(23)24)6-7-16(15)19/h2-8,10H,9H2,1H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate has a molecular weight of 388.83 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 7813594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).