(1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H15ClN2O3S — CID 100708964

IUPAC(1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H15ClN2O3S/c19-12-5-3-9(4-6-12)13-8-25-18(20-13)21-16(22)14-10-1-2-11(7-10)15(14)17(23)24/h1-6,8,10-11,14-15H,7H2,(H,23,24)(H,20,21,22)/t10-,11+,14-,15+/m0/s1
InChIKeyNGHMQIBAQOOTIP-IDTSFGKNSA-N
MW374.85 g/mol
LogP3.92
Rot. Bonds4

About (1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100708964) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100708964
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Name(1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H15ClN2O3S/c19-12-5-3-9(4-6-12)13-8-25-18(20-13)21-16(22)14-10-1-2-11(7-10)15(14)17(23)24/h1-6,8,10-11,14-15H,7H2,(H,23,24)(H,20,21,22)/t10-,11+,14-,15+/m0/s1
InChIKeyNGHMQIBAQOOTIP-IDTSFGKNSA-N
XLogP3.92
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100708964) is (1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NGHMQIBAQOOTIP-IDTSFGKNSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c19-12-5-3-9(4-6-12)13-8-25-18(20-13)21-16(22)14-10-1-2-11(7-10)15(14)17(23)24/h1-6,8,10-11,14-15H,7H2,(H,23,24)(H,20,21,22)/t10-,11+,14-,15+/m0/s1.
What are the key properties of (1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 374.85 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100708964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).