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

C31H34N6OS — CID 118733145

IUPAC1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
SMILESCN(C)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccc(C(C)(C)C)cc4)c4ccccc34)sc2c1
InChIInChI=1S/C31H34N6OS/c1-31(2,3)24-13-10-21(11-14-24)19-37-20-23(25-8-6-7-9-27(25)37)17-32-35-29(38)34-30-33-26-15-12-22(18-36(4)5)16-28(26)39-30/h6-17,20H,18-19H2,1-5H3,(H2,33,34,35,38)/b32-17+
InChIKeyFNHAEFSDLISLEX-VTNSRFBWSA-N
MW538.72 g/mol
LogP6.81
Rot. Bonds7

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

1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118733145) has the molecular formula C31H34N6OS and a molecular weight of 538.72 g/mol. Its IUPAC name is 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
PubChem CID118733145
Molecular FormulaC31H34N6OS
Molecular Weight538.72 g/mol
Exact Mass538.25
IUPAC Name1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
SMILESCN(C)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccc(C(C)(C)C)cc4)c4ccccc34)sc2c1
InChIInChI=1S/C31H34N6OS/c1-31(2,3)24-13-10-21(11-14-24)19-37-20-23(25-8-6-7-9-27(25)37)17-32-35-29(38)34-30-33-26-15-12-22(18-36(4)5)16-28(26)39-30/h6-17,20H,18-19H2,1-5H3,(H2,33,34,35,38)/b32-17+
InChIKeyFNHAEFSDLISLEX-VTNSRFBWSA-N
XLogP6.81
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 56.81
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-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (CID 118733145) is 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea is CN(C)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-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is FNHAEFSDLISLEX-VTNSRFBWSA-N. The full InChI is InChI=1S/C31H34N6OS/c1-31(2,3)24-13-10-21(11-14-24)19-37-20-23(25-8-6-7-9-27(25)37)17-32-35-29(38)34-30-33-26-15-12-22(18-36(4)5)16-28(26)39-30/h6-17,20H,18-19H2,1-5H3,(H2,33,34,35,38)/b32-17+.
What are the key properties of 1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
1-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 538.72 g/mol, XLogP of 6.81, 7 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-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118733145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).