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

C30H32N6OS — CID 118733152

IUPAC1-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea
SMILESCCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccc(C)cc4)c4ccccc34)sc2c1
InChIInChI=1S/C30H32N6OS/c1-4-35(5-2)18-23-14-15-26-28(16-23)38-30(32-26)33-29(37)34-31-17-24-20-36(27-9-7-6-8-25(24)27)19-22-12-10-21(3)11-13-22/h6-17,20H,4-5,18-19H2,1-3H3,(H2,32,33,34,37)/b31-17+
InChIKeyOZUHTUKVBZBLKP-KBVAKVRCSA-N
MW524.69 g/mol
LogP6.61
Rot. Bonds9

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

1-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea (PubChem CID 118733152) has the molecular formula C30H32N6OS and a molecular weight of 524.69 g/mol. Its IUPAC name is 1-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name1-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea
PubChem CID118733152
Molecular FormulaC30H32N6OS
Molecular Weight524.69 g/mol
Exact Mass524.24
IUPAC Name1-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea
SMILESCCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccc(C)cc4)c4ccccc34)sc2c1
InChIInChI=1S/C30H32N6OS/c1-4-35(5-2)18-23-14-15-26-28(16-23)38-30(32-26)33-29(37)34-31-17-24-20-36(27-9-7-6-8-25(24)27)19-22-12-10-21(3)11-13-22/h6-17,20H,4-5,18-19H2,1-3H3,(H2,32,33,34,37)/b31-17+
InChIKeyOZUHTUKVBZBLKP-KBVAKVRCSA-N
XLogP6.61
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 56.61
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-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea?
The IUPAC name of 1-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea (CID 118733152) is 1-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea.
What is the SMILES notation for 1-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea?
The canonical SMILES for 1-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea is CCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccc(C)cc4)c4ccccc34)sc2c1.
What is the InChIKey of 1-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea?
The InChIKey is OZUHTUKVBZBLKP-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H32N6OS/c1-4-35(5-2)18-23-14-15-26-28(16-23)38-30(32-26)33-29(37)34-31-17-24-20-36(27-9-7-6-8-25(24)27)19-22-12-10-21(3)11-13-22/h6-17,20H,4-5,18-19H2,1-3H3,(H2,32,33,34,37)/b31-17+.
What are the key properties of 1-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea?
1-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea has a molecular weight of 524.69 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]-3-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]urea is sourced from PubChem (CID 118733152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).