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

C28H28N6OS — CID 118733144

IUPAC1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea
SMILESCc1ccc(Cn2cc(/C=N/NC(=O)Nc3nc4ccc(CN(C)C)cc4s3)c3ccccc32)cc1
InChIInChI=1S/C28H28N6OS/c1-19-8-10-20(11-9-19)17-34-18-22(23-6-4-5-7-25(23)34)15-29-32-27(35)31-28-30-24-13-12-21(16-33(2)3)14-26(24)36-28/h4-15,18H,16-17H2,1-3H3,(H2,30,31,32,35)/b29-15+
InChIKeyGIUXIYXEEPJIPQ-WKULSOCRSA-N
MW496.64 g/mol
LogP5.82
Rot. Bonds7

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

1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea (PubChem CID 118733144) has the molecular formula C28H28N6OS and a molecular weight of 496.64 g/mol. Its IUPAC name is 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea
PubChem CID118733144
Molecular FormulaC28H28N6OS
Molecular Weight496.64 g/mol
Exact Mass496.20
IUPAC Name1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea
SMILESCc1ccc(Cn2cc(/C=N/NC(=O)Nc3nc4ccc(CN(C)C)cc4s3)c3ccccc32)cc1
InChIInChI=1S/C28H28N6OS/c1-19-8-10-20(11-9-19)17-34-18-22(23-6-4-5-7-25(23)34)15-29-32-27(35)31-28-30-24-13-12-21(16-33(2)3)14-26(24)36-28/h4-15,18H,16-17H2,1-3H3,(H2,30,31,32,35)/b29-15+
InChIKeyGIUXIYXEEPJIPQ-WKULSOCRSA-N
XLogP5.82
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.82
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-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea?
The IUPAC name of 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea (CID 118733144) is 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea.
What is the SMILES notation for 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea?
The canonical SMILES for 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea is Cc1ccc(Cn2cc(/C=N/NC(=O)Nc3nc4ccc(CN(C)C)cc4s3)c3ccccc32)cc1.
What is the InChIKey of 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea?
The InChIKey is GIUXIYXEEPJIPQ-WKULSOCRSA-N. The full InChI is InChI=1S/C28H28N6OS/c1-19-8-10-20(11-9-19)17-34-18-22(23-6-4-5-7-25(23)34)15-29-32-27(35)31-28-30-24-13-12-21(16-33(2)3)14-26(24)36-28/h4-15,18H,16-17H2,1-3H3,(H2,30,31,32,35)/b29-15+.
What are the key properties of 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea?
1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea has a molecular weight of 496.64 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea is sourced from PubChem (CID 118733144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).