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

C16H19N3O4S — CID 110442539

IUPAC3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1nc(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc1C(=O)N(C)C
InChIInChI=1S/C16H19N3O4S/c1-7-12(14(21)19(2)3)24-16(17-7)18-13(20)10-8-4-5-9(6-8)11(10)15(22)23/h4-5,8-11H,6H2,1-3H3,(H,22,23)(H,17,18,20)
InChIKeyGIRLPFVTNWPKBD-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.61
Rot. Bonds4

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

3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 110442539) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID110442539
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1nc(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc1C(=O)N(C)C
InChIInChI=1S/C16H19N3O4S/c1-7-12(14(21)19(2)3)24-16(17-7)18-13(20)10-8-4-5-9(6-8)11(10)15(22)23/h4-5,8-11H,6H2,1-3H3,(H,22,23)(H,17,18,20)
InChIKeyGIRLPFVTNWPKBD-UHFFFAOYSA-N
XLogP1.61
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
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 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 110442539) is 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1nc(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc1C(=O)N(C)C.
What is the InChIKey of 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GIRLPFVTNWPKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-7-12(14(21)19(2)3)24-16(17-7)18-13(20)10-8-4-5-9(6-8)11(10)15(22)23/h4-5,8-11H,6H2,1-3H3,(H,22,23)(H,17,18,20).
What are the key properties of 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 110442539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).