2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid

C19H18ClN3O5S — CID 90765904

IUPAC2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Cl)c([N+](=O)[O-])c1CCc1sc(NC2CC3C=CC2C3)nc1O
InChIInChI=1S/C19H18ClN3O5S/c20-13-5-3-12(18(25)26)11(16(13)23(27)28)4-6-15-17(24)22-19(29-15)21-14-8-9-1-2-10(14)7-9/h1-3,5,9-10,14,24H,4,6-8H2,(H,21,22)(H,25,26)
InChIKeyWXVAGMPREALLNY-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.27
Rot. Bonds7

About 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid

2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid (PubChem CID 90765904) has the molecular formula C19H18ClN3O5S and a molecular weight of 435.89 g/mol. Its IUPAC name is 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid
PubChem CID90765904
Molecular FormulaC19H18ClN3O5S
Molecular Weight435.89 g/mol
Exact Mass435.07
IUPAC Name2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Cl)c([N+](=O)[O-])c1CCc1sc(NC2CC3C=CC2C3)nc1O
InChIInChI=1S/C19H18ClN3O5S/c20-13-5-3-12(18(25)26)11(16(13)23(27)28)4-6-15-17(24)22-19(29-15)21-14-8-9-1-2-10(14)7-9/h1-3,5,9-10,14,24H,4,6-8H2,(H,21,22)(H,25,26)
InChIKeyWXVAGMPREALLNY-UHFFFAOYSA-N
XLogP4.27
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid?
The IUPAC name of 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid (CID 90765904) is 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid.
What is the SMILES notation for 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid?
The canonical SMILES for 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid is O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1CCc1sc(NC2CC3C=CC2C3)nc1O.
What is the InChIKey of 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid?
The InChIKey is WXVAGMPREALLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S/c20-13-5-3-12(18(25)26)11(16(13)23(27)28)4-6-15-17(24)22-19(29-15)21-14-8-9-1-2-10(14)7-9/h1-3,5,9-10,14,24H,4,6-8H2,(H,21,22)(H,25,26).
What are the key properties of 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid?
2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid has a molecular weight of 435.89 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid is sourced from PubChem (CID 90765904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).