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

C25H20ClN5O3S — CID 126264688

IUPACN-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide
SMILESNC(=O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1Cl
InChIInChI=1S/C25H20ClN5O3S/c26-20-12-16(6-11-22(20)34-14-23(27)32)13-28-31-24(33)18-9-7-17(8-10-18)21-15-35-25(30-21)29-19-4-2-1-3-5-19/h1-13,15H,14H2,(H2,27,32)(H,29,30)(H,31,33)/b28-13+
InChIKeyVHLZGOXFBQPBET-XODNFHPESA-N
MW505.99 g/mol
LogP4.84
Rot. Bonds9

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

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide (PubChem CID 126264688) has the molecular formula C25H20ClN5O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide
PubChem CID126264688
Molecular FormulaC25H20ClN5O3S
Molecular Weight505.99 g/mol
Exact Mass505.10
IUPAC NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide
SMILESNC(=O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1Cl
InChIInChI=1S/C25H20ClN5O3S/c26-20-12-16(6-11-22(20)34-14-23(27)32)13-28-31-24(33)18-9-7-17(8-10-18)21-15-35-25(30-21)29-19-4-2-1-3-5-19/h1-13,15H,14H2,(H2,27,32)(H,29,30)(H,31,33)/b28-13+
InChIKeyVHLZGOXFBQPBET-XODNFHPESA-N
XLogP4.84
TPSA118.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.99
LogP ≤ 54.84
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-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126381921
4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126045296
4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide
CID 126051872
N-[(E)-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126262390
4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126045877
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126269819
4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126057069
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126258509
N-[(Z)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
CID 126268118
N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126265773
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126379466
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 126383260

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide?
The IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide (CID 126264688) is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide.
What is the SMILES notation for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide?
The canonical SMILES for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide is NC(=O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1Cl.
What is the InChIKey of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide?
The InChIKey is VHLZGOXFBQPBET-XODNFHPESA-N. The full InChI is InChI=1S/C25H20ClN5O3S/c26-20-12-16(6-11-22(20)34-14-23(27)32)13-28-31-24(33)18-9-7-17(8-10-18)21-15-35-25(30-21)29-19-4-2-1-3-5-19/h1-13,15H,14H2,(H2,27,32)(H,29,30)(H,31,33)/b28-13+.
What are the key properties of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide?
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide has a molecular weight of 505.99 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide is sourced from PubChem (CID 126264688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).