3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

C31H39ClN4O5S — CID 143897354

About 3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 143897354) has the molecular formula C31H39ClN4O5S and a molecular weight of 615.20 g/mol. Its IUPAC name is 3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
• PubChem CID: 143897354
• Molecular Formula: C31H39ClN4O5S
• Molecular Weight: 615.20 g/mol
• Exact Mass: 614.23
• IUPAC Name: 3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
• SMILES: CCCCC/C=C\C1CC1C(=O)O.NC(=O)C1CCCN1C(=O)CNc1cccc(Cl)c1.O=c1[nH]c2ccccc2s1
• InChI: InChI=1S/C13H16ClN3O2.C11H18O2.C7H5NOS/c14-9-3-1-4-10(7-9)16-8-12(18)17-6-2-5-11(17)13(15)19;1-2-3-4-5-6-7-9-8-10(9)11(12)13;9-7-8-5-3-1-2-4-6(5)10-7/h1,3-4,7,11,16H,2,5-6,8H2,(H2,15,19);6-7,9-10H,2-5,8H2,1H3,(H,12,13);1-4H,(H,8,9)/b;7-6-
• InChIKey: QBODVASIRMAYHU-IICHUWEQSA-N
• XLogP: 5.66
• TPSA: 145.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.20
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (CID 143897354) is 3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is CCCCC/C=C\C1CC1C(=O)O.NC(=O)C1CCCN1C(=O)CNc1cccc(Cl)c1.O=c1[nH]c2ccccc2s1.

What is the InChIKey of 3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

The InChIKey is QBODVASIRMAYHU-IICHUWEQSA-N. The full InChI is InChI=1S/C13H16ClN3O2.C11H18O2.C7H5NOS/c14-9-3-1-4-10(7-9)16-8-12(18)17-6-2-5-11(17)13(15)19;1-2-3-4-5-6-7-9-8-10(9)11(12)13;9-7-8-5-3-1-2-4-6(5)10-7/h1,3-4,7,11,16H,2,5-6,8H2,(H2,15,19);6-7,9-10H,2-5,8H2,1H3,(H,12,13);1-4H,(H,8,9)/b;7-6-;.

What are the key properties of 3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 615.20 g/mol, XLogP of 5.66, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 143897354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).