1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea

C29H30N6OS — CID 118733151

IUPAC1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea
SMILESCCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccccc4)c4ccccc34)sc2c1
InChIInChI=1S/C29H30N6OS/c1-3-34(4-2)18-22-14-15-25-27(16-22)37-29(31-25)32-28(36)33-30-17-23-20-35(19-21-10-6-5-7-11-21)26-13-9-8-12-24(23)26/h5-17,20H,3-4,18-19H2,1-2H3,(H2,31,32,33,36)/b30-17+
InChIKeyPTOYUWRAOJPQNC-OCSSWDANSA-N
MW510.67 g/mol
LogP6.30
Rot. Bonds9

About 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea

1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 118733151) has the molecular formula C29H30N6OS and a molecular weight of 510.67 g/mol. Its IUPAC name is 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea
PubChem CID118733151
Molecular FormulaC29H30N6OS
Molecular Weight510.67 g/mol
Exact Mass510.22
IUPAC Name1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea
SMILESCCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccccc4)c4ccccc34)sc2c1
InChIInChI=1S/C29H30N6OS/c1-3-34(4-2)18-22-14-15-25-27(16-22)37-29(31-25)32-28(36)33-30-17-23-20-35(19-21-10-6-5-7-11-21)26-13-9-8-12-24(23)26/h5-17,20H,3-4,18-19H2,1-2H3,(H2,31,32,33,36)/b30-17+
InChIKeyPTOYUWRAOJPQNC-OCSSWDANSA-N
XLogP6.30
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea (CID 118733151) is 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea is CCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccccc4)c4ccccc34)sc2c1.
What is the InChIKey of 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is PTOYUWRAOJPQNC-OCSSWDANSA-N. The full InChI is InChI=1S/C29H30N6OS/c1-3-34(4-2)18-22-14-15-25-27(16-22)37-29(31-25)32-28(36)33-30-17-23-20-35(19-21-10-6-5-7-11-21)26-13-9-8-12-24(23)26/h5-17,20H,3-4,18-19H2,1-2H3,(H2,31,32,33,36)/b30-17+.
What are the key properties of 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea?
1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 510.67 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118733151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).