N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide

C20H12BrCl2N3OS2 — CID 44944046

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
SMILESCc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3cc(Cl)sc3Cl)sc2c1
InChIInChI=1S/C20H12BrCl2N3OS2/c1-11-2-7-15-16(8-11)28-20(25-15)26(19(27)14-9-17(22)29-18(14)23)24-10-12-3-5-13(21)6-4-12/h2-10H,1H3/b24-10+
InChIKeyHHZDUDYWDJJXDR-YSURURNPSA-N
MW525.28 g/mol
LogP7.42
Rot. Bonds4

About N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide

N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide (PubChem CID 44944046) has the molecular formula C20H12BrCl2N3OS2 and a molecular weight of 525.28 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
PubChem CID44944046
Molecular FormulaC20H12BrCl2N3OS2
Molecular Weight525.28 g/mol
Exact Mass522.90
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
SMILESCc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3cc(Cl)sc3Cl)sc2c1
InChIInChI=1S/C20H12BrCl2N3OS2/c1-11-2-7-15-16(8-11)28-20(25-15)26(19(27)14-9-17(22)29-18(14)23)24-10-12-3-5-13(21)6-4-12/h2-10H,1H3/b24-10+
InChIKeyHHZDUDYWDJJXDR-YSURURNPSA-N
XLogP7.42
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.28
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943989
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
methyl 4-[[(E)-(4-bromophenyl)methylideneamino]-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 44944041
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44944018
N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944012
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 44944060
N-[(E)-benzylideneamino]-2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 44945159
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942017
3-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944635
2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide
CID 44945064
N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942058
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44945200

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide (CID 44944046) is N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide is Cc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3cc(Cl)sc3Cl)sc2c1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide?
The InChIKey is HHZDUDYWDJJXDR-YSURURNPSA-N. The full InChI is InChI=1S/C20H12BrCl2N3OS2/c1-11-2-7-15-16(8-11)28-20(25-15)26(19(27)14-9-17(22)29-18(14)23)24-10-12-3-5-13(21)6-4-12/h2-10H,1H3/b24-10+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide?
N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide has a molecular weight of 525.28 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 44944046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).