4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

C34H34N4O5S2 — CID 44815716

IUPAC4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4cnc(C(O)(c5ccccc5)c5ccccc5)o4)s3)c2s1
InChIInChI=1S/C34H34N4O5S2/c39-28-14-13-27(31-30(28)38-33(41)45-31)29(40)21-36-18-16-25-11-12-26(44-25)20-35-17-15-24-19-37-32(43-24)34(42,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19,29,35-36,39-40,42H,15-18,20-21H2,(H,38,41)/t29-/m0/s1
InChIKeyWPNDRWNBYAHFHU-LJAQVGFWSA-N
MW642.80 g/mol
LogP4.83
Rot. Bonds14

About 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 44815716) has the molecular formula C34H34N4O5S2 and a molecular weight of 642.80 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID44815716
Molecular FormulaC34H34N4O5S2
Molecular Weight642.80 g/mol
Exact Mass642.20
IUPAC Name4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4cnc(C(O)(c5ccccc5)c5ccccc5)o4)s3)c2s1
InChIInChI=1S/C34H34N4O5S2/c39-28-14-13-27(31-30(28)38-33(41)45-31)29(40)21-36-18-16-25-11-12-26(44-25)20-35-17-15-24-19-37-32(43-24)34(42,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19,29,35-36,39-40,42H,15-18,20-21H2,(H,38,41)/t29-/m0/s1
InChIKeyWPNDRWNBYAHFHU-LJAQVGFWSA-N
XLogP4.83
TPSA143.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one with MolForge

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Related Compounds

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CID 25017039

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 44815716) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4cnc(C(O)(c5ccccc5)c5ccccc5)o4)s3)c2s1.
What is the InChIKey of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is WPNDRWNBYAHFHU-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H34N4O5S2/c39-28-14-13-27(31-30(28)38-33(41)45-31)29(40)21-36-18-16-25-11-12-26(44-25)20-35-17-15-24-19-37-32(43-24)34(42,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19,29,35-36,39-40,42H,15-18,20-21H2,(H,38,41)/t29-/m0/s1.
What are the key properties of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 642.80 g/mol, XLogP of 4.83, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 44815716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).