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

C11H7ClN2O4S — CID 3524597

IUPAC(2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate
SMILESO=C(OCc1cnc(Cl)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H7ClN2O4S/c12-11-13-5-9(19-11)6-18-10(15)7-1-3-8(4-2-7)14(16)17/h1-5H,6H2
InChIKeyOKDAXXUCUMQSNY-UHFFFAOYSA-N
MW298.71 g/mol
LogP3.06
Rot. Bonds4

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

(2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate (PubChem CID 3524597) has the molecular formula C11H7ClN2O4S and a molecular weight of 298.71 g/mol. Its IUPAC name is (2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate.

Molecular Properties

Compound Name(2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate
PubChem CID3524597
Molecular FormulaC11H7ClN2O4S
Molecular Weight298.71 g/mol
Exact Mass297.98
IUPAC Name(2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate
SMILESO=C(OCc1cnc(Cl)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H7ClN2O4S/c12-11-13-5-9(19-11)6-18-10(15)7-1-3-8(4-2-7)14(16)17/h1-5H,6H2
InChIKeyOKDAXXUCUMQSNY-UHFFFAOYSA-N
XLogP3.06
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate?
The IUPAC name of (2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate (CID 3524597) is (2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate.
What is the SMILES notation for (2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate?
The canonical SMILES for (2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate is O=C(OCc1cnc(Cl)s1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate?
The InChIKey is OKDAXXUCUMQSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O4S/c12-11-13-5-9(19-11)6-18-10(15)7-1-3-8(4-2-7)14(16)17/h1-5H,6H2.
What are the key properties of (2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate?
(2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate has a molecular weight of 298.71 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,3-thiazol-5-yl)methyl 4-nitrobenzoate is sourced from PubChem (CID 3524597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).