2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide

C38H30N8O9S3 — CID 71479879

IUPAC2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide
SMILESNC(=O)C1CSC(c2nc3ccc(NC(=O)CNC(=O)CNC(=O)CNC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)cc3s2)=N1
InChIInChI=1S/C38H30N8O9S3/c39-33(52)26-16-57-34(46-26)35-45-25-8-2-18(10-29(25)58-35)43-32(51)15-41-30(49)13-40-31(50)14-42-37(56)44-17-1-5-22-21(9-17)36(53)55-38(22)23-6-3-19(47)11-27(23)54-28-12-20(48)4-7-24(28)38/h1-12,26,47-48H,13-16H2,(H2,39,52)(H,40,50)(H,41,49)(H,43,51)(H2,42,44,56)
InChIKeyLLXSCSRAQAFLSP-UHFFFAOYSA-N
MW838.91 g/mol
LogP2.78
Rot. Bonds10

About 2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide

2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide (PubChem CID 71479879) has the molecular formula C38H30N8O9S3 and a molecular weight of 838.91 g/mol. Its IUPAC name is 2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide
PubChem CID71479879
Molecular FormulaC38H30N8O9S3
Molecular Weight838.91 g/mol
Exact Mass838.13
IUPAC Name2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide
SMILESNC(=O)C1CSC(c2nc3ccc(NC(=O)CNC(=O)CNC(=O)CNC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)cc3s2)=N1
InChIInChI=1S/C38H30N8O9S3/c39-33(52)26-16-57-34(46-26)35-45-25-8-2-18(10-29(25)58-35)43-32(51)15-41-30(49)13-40-31(50)14-42-37(56)44-17-1-5-22-21(9-17)36(53)55-38(22)23-6-3-19(47)11-27(23)54-28-12-20(48)4-7-24(28)38/h1-12,26,47-48H,13-16H2,(H2,39,52)(H,40,50)(H,41,49)(H,43,51)(H2,42,44,56)
InChIKeyLLXSCSRAQAFLSP-UHFFFAOYSA-N
XLogP2.78
TPSA255.69 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.91
LogP ≤ 52.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide (CID 71479879) is 2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide is NC(=O)C1CSC(c2nc3ccc(NC(=O)CNC(=O)CNC(=O)CNC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)cc3s2)=N1.
What is the InChIKey of 2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide?
The InChIKey is LLXSCSRAQAFLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N8O9S3/c39-33(52)26-16-57-34(46-26)35-45-25-8-2-18(10-29(25)58-35)43-32(51)15-41-30(49)13-40-31(50)14-42-37(56)44-17-1-5-22-21(9-17)36(53)55-38(22)23-6-3-19(47)11-27(23)54-28-12-20(48)4-7-24(28)38/h1-12,26,47-48H,13-16H2,(H2,39,52)(H,40,50)(H,41,49)(H,43,51)(H2,42,44,56).
What are the key properties of 2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide?
2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide has a molecular weight of 838.91 g/mol, XLogP of 2.78, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-[[2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]acetyl]amino]acetyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71479879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).