methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate

C12H10N2O4S — CID 113326121

IUPACmethyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O4S/c1-18-12(15)9-4-8(5-10(7-9)14(16)17)6-11-13-2-3-19-11/h2-5,7H,6H2,1H3
InChIKeyNMSUSHGGXKKIQG-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.43
Rot. Bonds4

About methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate

methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate (PubChem CID 113326121) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate
PubChem CID113326121
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Namemethyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O4S/c1-18-12(15)9-4-8(5-10(7-9)14(16)17)6-11-13-2-3-19-11/h2-5,7H,6H2,1H3
InChIKeyNMSUSHGGXKKIQG-UHFFFAOYSA-N
XLogP2.43
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.43
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

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CID 10703703
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methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
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methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate
CID 169384704
3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
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methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate
CID 167798872
methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate
CID 143409889
CID 57465046
CID 57465046
methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 2679311

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate?
The IUPAC name of methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate (CID 113326121) is methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate?
The canonical SMILES for methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate is COC(=O)c1cc(Cc2nccs2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate?
The InChIKey is NMSUSHGGXKKIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-18-12(15)9-4-8(5-10(7-9)14(16)17)6-11-13-2-3-19-11/h2-5,7H,6H2,1H3.
What are the key properties of methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate?
methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate has a molecular weight of 278.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate is sourced from PubChem (CID 113326121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).