N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide

C29H27N7O5S — CID 59434935

IUPACN-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide
SMILESCCC(=O)Nc1cc(N(CC)CCCN2C(=O)c3ccccc3C2=O)ccc1/N=N/c1snc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C29H27N7O5S/c1-3-26(37)30-25-17-18(34(4-2)14-7-15-35-28(38)20-8-5-6-9-21(20)29(35)39)10-13-24(25)31-32-27-22-16-19(36(40)41)11-12-23(22)33-42-27/h5-6,8-13,16-17H,3-4,7,14-15H2,1-2H3,(H,30,37)/b32-31+
InChIKeyCDAFIKFJUGEWGL-QNEJGDQOSA-N
MW585.65 g/mol
LogP6.48
Rot. Bonds11

About N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide

N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide (PubChem CID 59434935) has the molecular formula C29H27N7O5S and a molecular weight of 585.65 g/mol. Its IUPAC name is N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide
PubChem CID59434935
Molecular FormulaC29H27N7O5S
Molecular Weight585.65 g/mol
Exact Mass585.18
IUPAC NameN-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide
SMILESCCC(=O)Nc1cc(N(CC)CCCN2C(=O)c3ccccc3C2=O)ccc1/N=N/c1snc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C29H27N7O5S/c1-3-26(37)30-25-17-18(34(4-2)14-7-15-35-28(38)20-8-5-6-9-21(20)29(35)39)10-13-24(25)31-32-27-22-16-19(36(40)41)11-12-23(22)33-42-27/h5-6,8-13,16-17H,3-4,7,14-15H2,1-2H3,(H,30,37)/b32-31+
InChIKeyCDAFIKFJUGEWGL-QNEJGDQOSA-N
XLogP6.48
TPSA150.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide?
The IUPAC name of N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide (CID 59434935) is N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide.
What is the SMILES notation for N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide?
The canonical SMILES for N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide is CCC(=O)Nc1cc(N(CC)CCCN2C(=O)c3ccccc3C2=O)ccc1/N=N/c1snc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide?
The InChIKey is CDAFIKFJUGEWGL-QNEJGDQOSA-N. The full InChI is InChI=1S/C29H27N7O5S/c1-3-26(37)30-25-17-18(34(4-2)14-7-15-35-28(38)20-8-5-6-9-21(20)29(35)39)10-13-24(25)31-32-27-22-16-19(36(40)41)11-12-23(22)33-42-27/h5-6,8-13,16-17H,3-4,7,14-15H2,1-2H3,(H,30,37)/b32-31+.
What are the key properties of N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide?
N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide has a molecular weight of 585.65 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide is sourced from PubChem (CID 59434935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).