4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide

C31H29N3O3S — CID 87894878

IUPAC4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide
SMILESCc1cc2nc(NC/C(=C/c3ccc(C(=O)NO)cc3)CCOc3cccc4ccccc34)sc2cc1C
InChIInChI=1S/C31H29N3O3S/c1-20-16-27-29(17-21(20)2)38-31(33-27)32-19-23(18-22-10-12-25(13-11-22)30(35)34-36)14-15-37-28-9-5-7-24-6-3-4-8-26(24)28/h3-13,16-18,36H,14-15,19H2,1-2H3,(H,32,33)(H,34,35)/b23-18+
InChIKeyAVSHIVOKKJESJY-PTGBLXJZSA-N
MW523.66 g/mol
LogP7.15
Rot. Bonds9

About 4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide

4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide (PubChem CID 87894878) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide
PubChem CID87894878
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC Name4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide
SMILESCc1cc2nc(NC/C(=C/c3ccc(C(=O)NO)cc3)CCOc3cccc4ccccc34)sc2cc1C
InChIInChI=1S/C31H29N3O3S/c1-20-16-27-29(17-21(20)2)38-31(33-27)32-19-23(18-22-10-12-25(13-11-22)30(35)34-36)14-15-37-28-9-5-7-24-6-3-4-8-26(24)28/h3-13,16-18,36H,14-15,19H2,1-2H3,(H,32,33)(H,34,35)/b23-18+
InChIKeyAVSHIVOKKJESJY-PTGBLXJZSA-N
XLogP7.15
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide?
The IUPAC name of 4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide (CID 87894878) is 4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide is Cc1cc2nc(NC/C(=C/c3ccc(C(=O)NO)cc3)CCOc3cccc4ccccc34)sc2cc1C.
What is the InChIKey of 4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide?
The InChIKey is AVSHIVOKKJESJY-PTGBLXJZSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-20-16-27-29(17-21(20)2)38-31(33-27)32-19-23(18-22-10-12-25(13-11-22)30(35)34-36)14-15-37-28-9-5-7-24-6-3-4-8-26(24)28/h3-13,16-18,36H,14-15,19H2,1-2H3,(H,32,33)(H,34,35)/b23-18+.
What are the key properties of 4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide?
4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide has a molecular weight of 523.66 g/mol, XLogP of 7.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]-N-hydroxybenzamide is sourced from PubChem (CID 87894878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).