N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide

C49H39N9O8S3 — CID 147595071

About N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide

N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 147595071) has the molecular formula C49H39N9O8S3 and a molecular weight of 978.11 g/mol. Its IUPAC name is N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
• PubChem CID: 147595071
• Molecular Formula: C49H39N9O8S3
• Molecular Weight: 978.11 g/mol
• Exact Mass: 977.21
• IUPAC Name: N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
• SMILES: O=C(NCCCOCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c(/N=N/c4nccs4)c3=O)n2)cc1
• InChI: InChI=1S/C49H39N9O8S3/c59-32-13-16-36-39(25-32)65-40-26-33(60)14-17-37(40)49(36)35-15-12-31(24-34(35)45(63)66-49)53-46(67)51-19-5-22-64-21-4-18-50-43(61)30-10-8-28(9-11-30)38-27-69-48(54-38)58-44(62)42(55-56-47-52-20-23-68-47)41(57-58)29-6-2-1-3-7-29/h1-3,6-17,20,23-27,57,59-60H,4-5,18-19,21-22H2,(H,50,61)(H2,51,53,67)/b56-55+
• InChIKey: OAGIHHJPQJYCAV-WCNVQLFYSA-N
• XLogP: 9.32
• TPSA: 226.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	978.11
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide (CID 147595071) is N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide is O=C(NCCCOCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c(/N=N/c4nccs4)c3=O)n2)cc1.

What is the InChIKey of N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?

The InChIKey is OAGIHHJPQJYCAV-WCNVQLFYSA-N. The full InChI is InChI=1S/C49H39N9O8S3/c59-32-13-16-36-39(25-32)65-40-26-33(60)14-17-37(40)49(36)35-15-12-31(24-34(35)45(63)66-49)53-46(67)51-19-5-22-64-21-4-18-50-43(61)30-10-8-28(9-11-30)38-27-69-48(54-38)58-44(62)42(55-56-47-52-20-23-68-47)41(57-58)29-6-2-1-3-7-29/h1-3,6-17,20,23-27,57,59-60H,4-5,18-19,21-22H2,(H,50,61)(H2,51,53,67)/b56-55+.

What are the key properties of N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?

N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 978.11 g/mol, XLogP of 9.32, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]propyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 147595071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).