4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C33H29N5O3S — CID 126266325

IUPAC4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(NC(=O)COc2cccc(/C=N/NC(=O)c3ccc(-c4csc(Nc5ccccc5)n4)cc3)c2)c(C)c1
InChIInChI=1S/C33H29N5O3S/c1-22-11-16-29(23(2)17-22)36-31(39)20-41-28-10-6-7-24(18-28)19-34-38-32(40)26-14-12-25(13-15-26)30-21-42-33(37-30)35-27-8-4-3-5-9-27/h3-19,21H,20H2,1-2H3,(H,35,37)(H,36,39)(H,38,40)/b34-19+
InChIKeyLPQHGAGFIAAQGE-ALQBTCKLSA-N
MW575.69 g/mol
LogP6.95
Rot. Bonds10

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126266325) has the molecular formula C33H29N5O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID126266325
Molecular FormulaC33H29N5O3S
Molecular Weight575.69 g/mol
Exact Mass575.20
IUPAC Name4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(NC(=O)COc2cccc(/C=N/NC(=O)c3ccc(-c4csc(Nc5ccccc5)n4)cc3)c2)c(C)c1
InChIInChI=1S/C33H29N5O3S/c1-22-11-16-29(23(2)17-22)36-31(39)20-41-28-10-6-7-24(18-28)19-34-38-32(40)26-14-12-25(13-15-26)30-21-42-33(37-30)35-27-8-4-3-5-9-27/h3-19,21H,20H2,1-2H3,(H,35,37)(H,36,39)(H,38,40)/b34-19+
InChIKeyLPQHGAGFIAAQGE-ALQBTCKLSA-N
XLogP6.95
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126276041
N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126269354
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 126262092
N-[(E)-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126270325
4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126038771
4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126043615
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126274299
4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126384498
N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126053012
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126272451
4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126262168
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126269819

Frequently Asked Questions

What is the IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126266325) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1ccc(NC(=O)COc2cccc(/C=N/NC(=O)c3ccc(-c4csc(Nc5ccccc5)n4)cc3)c2)c(C)c1.
What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is LPQHGAGFIAAQGE-ALQBTCKLSA-N. The full InChI is InChI=1S/C33H29N5O3S/c1-22-11-16-29(23(2)17-22)36-31(39)20-41-28-10-6-7-24(18-28)19-34-38-32(40)26-14-12-25(13-15-26)30-21-42-33(37-30)35-27-8-4-3-5-9-27/h3-19,21H,20H2,1-2H3,(H,35,37)(H,36,39)(H,38,40)/b34-19+.
What are the key properties of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 575.69 g/mol, XLogP of 6.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126266325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).