cyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

C35H44N4O4S2 — CID 143937483

IUPACcyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESC1CCCCC1.CN(CCc1cnc(C(O)c2ccccc2)o1)Cc1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)s1
InChIInChI=1S/C29H32N4O4S2.C6H12/c1-33(16-13-21-17-31-28(37-21)26(35)19-5-3-2-4-6-19)18-23-9-8-22(38-23)12-15-30-14-11-20-7-10-24(34)25-27(20)39-29(36)32-25;1-2-4-6-5-3-1/h2-10,17,26,30,34-35H,11-16,18H2,1H3,(H,32,36);1-6H2
InChIKeyZZZZIJNXCBTVAP-UHFFFAOYSA-N
MW648.90 g/mol
LogP6.82
Rot. Bonds13

About cyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

cyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 143937483) has the molecular formula C35H44N4O4S2 and a molecular weight of 648.90 g/mol. Its IUPAC name is cyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Namecyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID143937483
Molecular FormulaC35H44N4O4S2
Molecular Weight648.90 g/mol
Exact Mass648.28
IUPAC Namecyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESC1CCCCC1.CN(CCc1cnc(C(O)c2ccccc2)o1)Cc1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)s1
InChIInChI=1S/C29H32N4O4S2.C6H12/c1-33(16-13-21-17-31-28(37-21)26(35)19-5-3-2-4-6-19)18-23-9-8-22(38-23)12-15-30-14-11-20-7-10-24(34)25-27(20)39-29(36)32-25;1-2-4-6-5-3-1/h2-10,17,26,30,34-35H,11-16,18H2,1H3,(H,32,36);1-6H2
InChIKeyZZZZIJNXCBTVAP-UHFFFAOYSA-N
XLogP6.82
TPSA114.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.90
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of cyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 143937483) is cyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for cyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for cyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is C1CCCCC1.CN(CCc1cnc(C(O)c2ccccc2)o1)Cc1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)s1.
What is the InChIKey of cyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is ZZZZIJNXCBTVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S2.C6H12/c1-33(16-13-21-17-31-28(37-21)26(35)19-5-3-2-4-6-19)18-23-9-8-22(38-23)12-15-30-14-11-20-7-10-24(34)25-27(20)39-29(36)32-25;1-2-4-6-5-3-1/h2-10,17,26,30,34-35H,11-16,18H2,1H3,(H,32,36);1-6H2.
What are the key properties of cyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
cyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 648.90 g/mol, XLogP of 6.82, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;4-hydroxy-7-[2-[2-[5-[[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 143937483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).