N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide

C25H23N3O8S2 — CID 134472663

IUPACN-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
SMILESCCS(=O)(=O)c1ccc(C(Oc2ccc([N+](=O)[O-])cc2)C(=O)Nc2nc3cc(CO)c(CO)cc3s2)cc1
InChIInChI=1S/C25H23N3O8S2/c1-2-38(34,35)20-9-3-15(4-10-20)23(36-19-7-5-18(6-8-19)28(32)33)24(31)27-25-26-21-11-16(13-29)17(14-30)12-22(21)37-25/h3-12,23,29-30H,2,13-14H2,1H3,(H,26,27,31)
InChIKeyRIEUWHIVWHFCGU-UHFFFAOYSA-N
MW557.61 g/mol
LogP3.74
Rot. Bonds10

About N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide

N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide (PubChem CID 134472663) has the molecular formula C25H23N3O8S2 and a molecular weight of 557.61 g/mol. Its IUPAC name is N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
PubChem CID134472663
Molecular FormulaC25H23N3O8S2
Molecular Weight557.61 g/mol
Exact Mass557.09
IUPAC NameN-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
SMILESCCS(=O)(=O)c1ccc(C(Oc2ccc([N+](=O)[O-])cc2)C(=O)Nc2nc3cc(CO)c(CO)cc3s2)cc1
InChIInChI=1S/C25H23N3O8S2/c1-2-38(34,35)20-9-3-15(4-10-20)23(36-19-7-5-18(6-8-19)28(32)33)24(31)27-25-26-21-11-16(13-29)17(14-30)12-22(21)37-25/h3-12,23,29-30H,2,13-14H2,1H3,(H,26,27,31)
InChIKeyRIEUWHIVWHFCGU-UHFFFAOYSA-N
XLogP3.74
TPSA168.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide
CID 134472661
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide
CID 134472635
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide
CID 155649899
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655231
N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655655
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide
CID 134472679
2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122655385
2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
CID 122666680
2-(4-butylsulfonylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 122655542
2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850583
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
CID 122655530
N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide
CID 122666555

Frequently Asked Questions

What is the IUPAC name of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide (CID 134472663) is N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide is CCS(=O)(=O)c1ccc(C(Oc2ccc([N+](=O)[O-])cc2)C(=O)Nc2nc3cc(CO)c(CO)cc3s2)cc1.
What is the InChIKey of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide?
The InChIKey is RIEUWHIVWHFCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O8S2/c1-2-38(34,35)20-9-3-15(4-10-20)23(36-19-7-5-18(6-8-19)28(32)33)24(31)27-25-26-21-11-16(13-29)17(14-30)12-22(21)37-25/h3-12,23,29-30H,2,13-14H2,1H3,(H,26,27,31).
What are the key properties of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide?
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide has a molecular weight of 557.61 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 134472663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).