(2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H18N2O2S — CID 4877004

IUPAC(2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1csc(Nc2ccccc2)n1)C1CC2C=CC1C2
InChIInChI=1S/C18H18N2O2S/c21-17(16-9-12-6-7-13(16)8-12)22-10-15-11-23-18(20-15)19-14-4-2-1-3-5-14/h1-7,11-13,16H,8-10H2,(H,19,20)
InChIKeyADEPFHNLAVSKNM-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.14
Rot. Bonds5

About (2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

(2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 4877004) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID4877004
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1csc(Nc2ccccc2)n1)C1CC2C=CC1C2
InChIInChI=1S/C18H18N2O2S/c21-17(16-9-12-6-7-13(16)8-12)22-10-15-11-23-18(20-15)19-14-4-2-1-3-5-14/h1-7,11-13,16H,8-10H2,(H,19,20)
InChIKeyADEPFHNLAVSKNM-UHFFFAOYSA-N
XLogP4.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 4877004) is (2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCc1csc(Nc2ccccc2)n1)C1CC2C=CC1C2.
What is the InChIKey of (2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ADEPFHNLAVSKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-17(16-9-12-6-7-13(16)8-12)22-10-15-11-23-18(20-15)19-14-4-2-1-3-5-14/h1-7,11-13,16H,8-10H2,(H,19,20).
What are the key properties of (2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-1,3-thiazol-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 4877004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).