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

C27H26N6OS — CID 118733143

IUPAC1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
SMILESCN(C)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccccc4)c4ccccc34)sc2c1
InChIInChI=1S/C27H26N6OS/c1-32(2)16-20-12-13-23-25(14-20)35-27(29-23)30-26(34)31-28-15-21-18-33(17-19-8-4-3-5-9-19)24-11-7-6-10-22(21)24/h3-15,18H,16-17H2,1-2H3,(H2,29,30,31,34)/b28-15+
InChIKeyBSXUKZSPQFQYCN-RWPZCVJISA-N
MW482.61 g/mol
LogP5.52
Rot. Bonds7

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

1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118733143) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
PubChem CID118733143
Molecular FormulaC27H26N6OS
Molecular Weight482.61 g/mol
Exact Mass482.19
IUPAC Name1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
SMILESCN(C)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccccc4)c4ccccc34)sc2c1
InChIInChI=1S/C27H26N6OS/c1-32(2)16-20-12-13-23-25(14-20)35-27(29-23)30-26(34)31-28-15-21-18-33(17-19-8-4-3-5-9-19)24-11-7-6-10-22(21)24/h3-15,18H,16-17H2,1-2H3,(H2,29,30,31,34)/b28-15+
InChIKeyBSXUKZSPQFQYCN-RWPZCVJISA-N
XLogP5.52
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.52
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-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (CID 118733143) is 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea is CN(C)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccccc4)c4ccccc34)sc2c1.
What is the InChIKey of 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is BSXUKZSPQFQYCN-RWPZCVJISA-N. The full InChI is InChI=1S/C27H26N6OS/c1-32(2)16-20-12-13-23-25(14-20)35-27(29-23)30-26(34)31-28-15-21-18-33(17-19-8-4-3-5-9-19)24-11-7-6-10-22(21)24/h3-15,18H,16-17H2,1-2H3,(H2,29,30,31,34)/b28-15+.
What are the key properties of 1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
1-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 482.61 g/mol, XLogP of 5.52, 7 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-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118733143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).