N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride

C20H24ClN5O4S — CID 175241307

About N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride

N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride (PubChem CID 175241307) has the molecular formula C20H24ClN5O4S and a molecular weight of 465.96 g/mol. Its IUPAC name is N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride
• PubChem CID: 175241307
• Molecular Formula: C20H24ClN5O4S
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.12
• IUPAC Name: N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride
• SMILES: CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C\CN.Cl
• InChI: InChI=1S/C20H23N5O4S.ClH/c1-4-13-17(29-11(2)23-13)19(27)24-20-25(8-6-5-7-21)16-14(28-3)9-12(18(22)26)10-15(16)30-20;/h5-6,9-10H,4,7-8,21H2,1-3H3,(H2,22,26);1H/b6-5-,24-20-
• InChIKey: NRUBWFRYJBXDPW-DMVLQHJKSA-N
• XLogP: 2.35
• TPSA: 138.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride?

The IUPAC name of N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride (CID 175241307) is N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride.

What is the SMILES notation for N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride?

The canonical SMILES for N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride is CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C\CN.Cl.

What is the InChIKey of N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride?

The InChIKey is NRUBWFRYJBXDPW-DMVLQHJKSA-N. The full InChI is InChI=1S/C20H23N5O4S.ClH/c1-4-13-17(29-11(2)23-13)19(27)24-20-25(8-6-5-7-21)16-14(28-3)9-12(18(22)26)10-15(16)30-20;/h5-6,9-10H,4,7-8,21H2,1-3H3,(H2,22,26);1H/b6-5-,24-20-;.

What are the key properties of N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride?

N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride has a molecular weight of 465.96 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(Z)-4-aminobut-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 175241307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).