[2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate

C56H54N6O14S2 — CID 118476952

IUPAC[2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCC(=O)NCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)Oc2ccc3nc(C4=NC(OC=O)CS4)sc3c2)=C(C)C1=O
InChIInChI=1S/C56H54N6O14S2/c1-29-30(2)49(69)47(31(3)48(29)68)55(4,5)26-46(67)61(6)20-21-62(54(72)74-35-12-16-40-43(25-35)78-52(59-40)51-60-45(27-77-51)73-28-63)19-7-8-44(66)57-17-18-58-50(70)32-9-13-37-36(22-32)53(71)76-56(37)38-14-10-33(64)23-41(38)75-42-24-34(65)11-15-39(42)56/h9-16,22-25,28,45,64-65H,7-8,17-21,26-27H2,1-6H3,(H,57,66)(H,58,70)
InChIKeyCUFQXKULXPWWPI-UHFFFAOYSA-N
MW1099.21 g/mol
LogP7.07
Rot. Bonds18

About [2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate

[2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate (PubChem CID 118476952) has the molecular formula C56H54N6O14S2 and a molecular weight of 1099.21 g/mol. Its IUPAC name is [2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate.

Molecular Properties

Compound Name[2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate
PubChem CID118476952
Molecular FormulaC56H54N6O14S2
Molecular Weight1099.21 g/mol
Exact Mass1098.31
IUPAC Name[2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCC(=O)NCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)Oc2ccc3nc(C4=NC(OC=O)CS4)sc3c2)=C(C)C1=O
InChIInChI=1S/C56H54N6O14S2/c1-29-30(2)49(69)47(31(3)48(29)68)55(4,5)26-46(67)61(6)20-21-62(54(72)74-35-12-16-40-43(25-35)78-52(59-40)51-60-45(27-77-51)73-28-63)19-7-8-44(66)57-17-18-58-50(70)32-9-13-37-36(22-32)53(71)76-56(37)38-14-10-33(64)23-41(38)75-42-24-34(65)11-15-39(42)56/h9-16,22-25,28,45,64-65H,7-8,17-21,26-27H2,1-6H3,(H,57,66)(H,58,70)
InChIKeyCUFQXKULXPWWPI-UHFFFAOYSA-N
XLogP7.07
TPSA269.73 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.21
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze [2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate?
The IUPAC name of [2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate (CID 118476952) is [2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate?
The canonical SMILES for [2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate is CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCC(=O)NCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)Oc2ccc3nc(C4=NC(OC=O)CS4)sc3c2)=C(C)C1=O.
What is the InChIKey of [2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate?
The InChIKey is CUFQXKULXPWWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54N6O14S2/c1-29-30(2)49(69)47(31(3)48(29)68)55(4,5)26-46(67)61(6)20-21-62(54(72)74-35-12-16-40-43(25-35)78-52(59-40)51-60-45(27-77-51)73-28-63)19-7-8-44(66)57-17-18-58-50(70)32-9-13-37-36(22-32)53(71)76-56(37)38-14-10-33(64)23-41(38)75-42-24-34(65)11-15-39(42)56/h9-16,22-25,28,45,64-65H,7-8,17-21,26-27H2,1-6H3,(H,57,66)(H,58,70).
What are the key properties of [2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate?
[2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate has a molecular weight of 1099.21 g/mol, XLogP of 7.07, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[[4-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethylamino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 118476952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).