(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate

C16H12N2O4S2 — CID 8752384

IUPAC(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCc2csc(-c3ccsc3)n2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4S2/c1-10-3-2-4-13(14(10)18(20)21)16(19)22-7-12-9-24-15(17-12)11-5-6-23-8-11/h2-6,8-9H,7H2,1H3
InChIKeyUFNPGSCCZZSQND-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.45
Rot. Bonds5

About (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate (PubChem CID 8752384) has the molecular formula C16H12N2O4S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate
PubChem CID8752384
Molecular FormulaC16H12N2O4S2
Molecular Weight360.42 g/mol
Exact Mass360.02
IUPAC Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCc2csc(-c3ccsc3)n2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4S2/c1-10-3-2-4-13(14(10)18(20)21)16(19)22-7-12-9-24-15(17-12)11-5-6-23-8-11/h2-6,8-9H,7H2,1H3
InChIKeyUFNPGSCCZZSQND-UHFFFAOYSA-N
XLogP4.45
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
CID 7795094
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
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(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate
CID 18203452
N-methoxy-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 51279391
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 8945238
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522758
(2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129682
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-2-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate?
The IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate (CID 8752384) is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate.
What is the SMILES notation for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate?
The canonical SMILES for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCc2csc(-c3ccsc3)n2)c1[N+](=O)[O-].
What is the InChIKey of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate?
The InChIKey is UFNPGSCCZZSQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S2/c1-10-3-2-4-13(14(10)18(20)21)16(19)22-7-12-9-24-15(17-12)11-5-6-23-8-11/h2-6,8-9H,7H2,1H3.
What are the key properties of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate?
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate has a molecular weight of 360.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 8752384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).