2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide

C31H36FN3O8S — CID 66639000

IUPAC2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide
SMILESCOCCOc1cc(NC(=O)c2cccc(CSCC(O)CO)c2)c(C(=O)NN=Cc2cccc(F)c2)cc1OCCOC
InChIInChI=1S/C31H36FN3O8S/c1-40-9-11-42-28-15-26(31(39)35-33-17-21-5-4-8-24(32)14-21)27(16-29(28)43-12-10-41-2)34-30(38)23-7-3-6-22(13-23)19-44-20-25(37)18-36/h3-8,13-17,25,36-37H,9-12,18-20H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyKTOPNRAKCUTTEE-UHFFFAOYSA-N
MW629.71 g/mol
LogP3.48
Rot. Bonds18

About 2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide

2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide (PubChem CID 66639000) has the molecular formula C31H36FN3O8S and a molecular weight of 629.71 g/mol. Its IUPAC name is 2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide
PubChem CID66639000
Molecular FormulaC31H36FN3O8S
Molecular Weight629.71 g/mol
Exact Mass629.22
IUPAC Name2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide
SMILESCOCCOc1cc(NC(=O)c2cccc(CSCC(O)CO)c2)c(C(=O)NN=Cc2cccc(F)c2)cc1OCCOC
InChIInChI=1S/C31H36FN3O8S/c1-40-9-11-42-28-15-26(31(39)35-33-17-21-5-4-8-24(32)14-21)27(16-29(28)43-12-10-41-2)34-30(38)23-7-3-6-22(13-23)19-44-20-25(37)18-36/h3-8,13-17,25,36-37H,9-12,18-20H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyKTOPNRAKCUTTEE-UHFFFAOYSA-N
XLogP3.48
TPSA147.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.71
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide?
The IUPAC name of 2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide (CID 66639000) is 2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide.
What is the SMILES notation for 2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide?
The canonical SMILES for 2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide is COCCOc1cc(NC(=O)c2cccc(CSCC(O)CO)c2)c(C(=O)NN=Cc2cccc(F)c2)cc1OCCOC.
What is the InChIKey of 2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide?
The InChIKey is KTOPNRAKCUTTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O8S/c1-40-9-11-42-28-15-26(31(39)35-33-17-21-5-4-8-24(32)14-21)27(16-29(28)43-12-10-41-2)34-30(38)23-7-3-6-22(13-23)19-44-20-25(37)18-36/h3-8,13-17,25,36-37H,9-12,18-20H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of 2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide?
2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide has a molecular weight of 629.71 g/mol, XLogP of 3.48, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide is sourced from PubChem (CID 66639000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).