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

C27H24Cl2N6OS — CID 118733150

IUPAC1-[(E)-[1-[(2,4-dichlorophenyl)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(Cl)cc4Cl)c4ccccc34)sc2c1
InChIInChI=1S/C27H24Cl2N6OS/c1-34(2)14-17-7-10-23-25(11-17)37-27(31-23)32-26(36)33-30-13-19-16-35(24-6-4-3-5-21(19)24)15-18-8-9-20(28)12-22(18)29/h3-13,16H,14-15H2,1-2H3,(H2,31,32,33,36)/b30-13+
InChIKeyZHCLNHIDDUBEEP-VVEOGCPPSA-N
MW551.50 g/mol
LogP6.82
Rot. Bonds7

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

1-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118733150) has the molecular formula C27H24Cl2N6OS and a molecular weight of 551.50 g/mol. Its IUPAC name is 1-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
PubChem CID118733150
Molecular FormulaC27H24Cl2N6OS
Molecular Weight551.50 g/mol
Exact Mass550.11
IUPAC Name1-[(E)-[1-[(2,4-dichlorophenyl)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(Cl)cc4Cl)c4ccccc34)sc2c1
InChIInChI=1S/C27H24Cl2N6OS/c1-34(2)14-17-7-10-23-25(11-17)37-27(31-23)32-26(36)33-30-13-19-16-35(24-6-4-3-5-21(19)24)15-18-8-9-20(28)12-22(18)29/h3-13,16H,14-15H2,1-2H3,(H2,31,32,33,36)/b30-13+
InChIKeyZHCLNHIDDUBEEP-VVEOGCPPSA-N
XLogP6.82
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.50
LogP ≤ 56.82
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-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (CID 118733150) is 1-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[(E)-[1-[(2,4-dichlorophenyl)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(Cl)cc4Cl)c4ccccc34)sc2c1.
What is the InChIKey of 1-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is ZHCLNHIDDUBEEP-VVEOGCPPSA-N. The full InChI is InChI=1S/C27H24Cl2N6OS/c1-34(2)14-17-7-10-23-25(11-17)37-27(31-23)32-26(36)33-30-13-19-16-35(24-6-4-3-5-21(19)24)15-18-8-9-20(28)12-22(18)29/h3-13,16H,14-15H2,1-2H3,(H2,31,32,33,36)/b30-13+.
What are the key properties of 1-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
1-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 551.50 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118733150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).