3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

C43H43N5O6S2 — CID 129035257

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
SMILESCc1csc(-c2coc3c(CN4CCCC4)c(O)c(CCCc4oc5c(CN6CCN(C)CC6)c(O)ccc5c(=O)c4-c4nc5ccccc5s4)cc3c2=O)n1
InChIInChI=1S/C43H43N5O6S2/c1-25-24-55-42(44-25)31-23-53-40-28(38(31)51)20-26(37(50)30(40)22-47-14-5-6-15-47)8-7-10-34-36(43-45-32-9-3-4-11-35(32)56-43)39(52)27-12-13-33(49)29(41(27)54-34)21-48-18-16-46(2)17-19-48/h3-4,9,11-13,20,23-24,49-50H,5-8,10,14-19,21-22H2,1-2H3
InChIKeyDDGHYPHFJUGIGE-UHFFFAOYSA-N
MW789.98 g/mol
LogP7.54
Rot. Bonds10

About 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one (PubChem CID 129035257) has the molecular formula C43H43N5O6S2 and a molecular weight of 789.98 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
PubChem CID129035257
Molecular FormulaC43H43N5O6S2
Molecular Weight789.98 g/mol
Exact Mass789.27
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
SMILESCc1csc(-c2coc3c(CN4CCCC4)c(O)c(CCCc4oc5c(CN6CCN(C)CC6)c(O)ccc5c(=O)c4-c4nc5ccccc5s4)cc3c2=O)n1
InChIInChI=1S/C43H43N5O6S2/c1-25-24-55-42(44-25)31-23-53-40-28(38(31)51)20-26(37(50)30(40)22-47-14-5-6-15-47)8-7-10-34-36(43-45-32-9-3-4-11-35(32)56-43)39(52)27-12-13-33(49)29(41(27)54-34)21-48-18-16-46(2)17-19-48/h3-4,9,11-13,20,23-24,49-50H,5-8,10,14-19,21-22H2,1-2H3
InChIKeyDDGHYPHFJUGIGE-UHFFFAOYSA-N
XLogP7.54
TPSA136.38 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.98
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one (CID 129035257) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one is Cc1csc(-c2coc3c(CN4CCCC4)c(O)c(CCCc4oc5c(CN6CCN(C)CC6)c(O)ccc5c(=O)c4-c4nc5ccccc5s4)cc3c2=O)n1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The InChIKey is DDGHYPHFJUGIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N5O6S2/c1-25-24-55-42(44-25)31-23-53-40-28(38(31)51)20-26(37(50)30(40)22-47-14-5-6-15-47)8-7-10-34-36(43-45-32-9-3-4-11-35(32)56-43)39(52)27-12-13-33(49)29(41(27)54-34)21-48-18-16-46(2)17-19-48/h3-4,9,11-13,20,23-24,49-50H,5-8,10,14-19,21-22H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one has a molecular weight of 789.98 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-[3-[7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ylmethyl)chromen-6-yl]propyl]-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 129035257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).