1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea

C33H38N6OS — CID 118733153

IUPAC1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea
SMILESCCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccc(C(C)(C)C)cc4)c4ccccc34)sc2c1
InChIInChI=1S/C33H38N6OS/c1-6-38(7-2)20-24-14-17-28-30(18-24)41-32(35-28)36-31(40)37-34-19-25-22-39(29-11-9-8-10-27(25)29)21-23-12-15-26(16-13-23)33(3,4)5/h8-19,22H,6-7,20-21H2,1-5H3,(H2,35,36,37,40)/b34-19+
InChIKeySGMBRYGNNBKJCV-ALQBTCKLSA-N
MW566.78 g/mol
LogP7.59
Rot. Bonds9

About 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea

1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 118733153) has the molecular formula C33H38N6OS and a molecular weight of 566.78 g/mol. Its IUPAC name is 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea
PubChem CID118733153
Molecular FormulaC33H38N6OS
Molecular Weight566.78 g/mol
Exact Mass566.28
IUPAC Name1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea
SMILESCCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccc(C(C)(C)C)cc4)c4ccccc34)sc2c1
InChIInChI=1S/C33H38N6OS/c1-6-38(7-2)20-24-14-17-28-30(18-24)41-32(35-28)36-31(40)37-34-19-25-22-39(29-11-9-8-10-27(25)29)21-23-12-15-26(16-13-23)33(3,4)5/h8-19,22H,6-7,20-21H2,1-5H3,(H2,35,36,37,40)/b34-19+
InChIKeySGMBRYGNNBKJCV-ALQBTCKLSA-N
XLogP7.59
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 57.59
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-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea (CID 118733153) is 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea is CCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccc(C(C)(C)C)cc4)c4ccccc34)sc2c1.
What is the InChIKey of 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is SGMBRYGNNBKJCV-ALQBTCKLSA-N. The full InChI is InChI=1S/C33H38N6OS/c1-6-38(7-2)20-24-14-17-28-30(18-24)41-32(35-28)36-31(40)37-34-19-25-22-39(29-11-9-8-10-27(25)29)21-23-12-15-26(16-13-23)33(3,4)5/h8-19,22H,6-7,20-21H2,1-5H3,(H2,35,36,37,40)/b34-19+.
What are the key properties of 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea?
1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 566.78 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118733153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).