N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine

C22H15BrN4S2 — CID 10994447

IUPACN-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine
SMILESBrc1ccc(-n2c(-c3ccccc3)cs/c2=N/Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H15BrN4S2/c23-16-10-12-17(13-11-16)27-19(15-6-2-1-3-7-15)14-28-22(27)26-25-21-24-18-8-4-5-9-20(18)29-21/h1-14H,(H,24,25)/b26-22+
InChIKeySPYAEHSVBBHHBK-XTCLZLMSSA-N
MW479.43 g/mol
LogP6.51
Rot. Bonds4

About N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine

N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine (PubChem CID 10994447) has the molecular formula C22H15BrN4S2 and a molecular weight of 479.43 g/mol. Its IUPAC name is N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine
PubChem CID10994447
Molecular FormulaC22H15BrN4S2
Molecular Weight479.43 g/mol
Exact Mass477.99
IUPAC NameN-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine
SMILESBrc1ccc(-n2c(-c3ccccc3)cs/c2=N/Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H15BrN4S2/c23-16-10-12-17(13-11-16)27-19(15-6-2-1-3-7-15)14-28-22(27)26-25-21-24-18-8-4-5-9-20(18)29-21/h1-14H,(H,24,25)/b26-22+
InChIKeySPYAEHSVBBHHBK-XTCLZLMSSA-N
XLogP6.51
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.43
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', '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 N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine (CID 10994447) is N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine is Brc1ccc(-n2c(-c3ccccc3)cs/c2=N/Nc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine?
The InChIKey is SPYAEHSVBBHHBK-XTCLZLMSSA-N. The full InChI is InChI=1S/C22H15BrN4S2/c23-16-10-12-17(13-11-16)27-19(15-6-2-1-3-7-15)14-28-22(27)26-25-21-24-18-8-4-5-9-20(18)29-21/h1-14H,(H,24,25)/b26-22+.
What are the key properties of N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine?
N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine has a molecular weight of 479.43 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 10994447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).