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

C32H26FN5O3S — CID 126368476

IUPACN-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
SMILESCc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C/c4ccccc4OCC(=O)Nc4ccc(F)cc4)cc3)cs2)cc1
InChIInChI=1S/C32H26FN5O3S/c1-21-6-14-27(15-7-21)36-32-37-28(20-42-32)22-8-10-23(11-9-22)31(40)38-34-18-24-4-2-3-5-29(24)41-19-30(39)35-26-16-12-25(33)13-17-26/h2-18,20H,19H2,1H3,(H,35,39)(H,36,37)(H,38,40)/b34-18+
InChIKeyLVXHSTWEWJHPSR-FABQOPTDSA-N
MW579.66 g/mol
LogP6.78
Rot. Bonds10

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

N-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126368476) has the molecular formula C32H26FN5O3S and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
PubChem CID126368476
Molecular FormulaC32H26FN5O3S
Molecular Weight579.66 g/mol
Exact Mass579.17
IUPAC NameN-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
SMILESCc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C/c4ccccc4OCC(=O)Nc4ccc(F)cc4)cc3)cs2)cc1
InChIInChI=1S/C32H26FN5O3S/c1-21-6-14-27(15-7-21)36-32-37-28(20-42-32)22-8-10-23(11-9-22)31(40)38-34-18-24-4-2-3-5-29(24)41-19-30(39)35-26-16-12-25(33)13-17-26/h2-18,20H,19H2,1H3,(H,35,39)(H,36,37)(H,38,40)/b34-18+
InChIKeyLVXHSTWEWJHPSR-FABQOPTDSA-N
XLogP6.78
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 56.78
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)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126262137
4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126279810
4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126266830
4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126037463
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126269819
N-(4-methylphenyl)-2-[2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168578363
N-[(E)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126370707
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126258509
N-[(E)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126267714
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-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126279507
N-[(E)-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126270325

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 126368476) is N-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is Cc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C/c4ccccc4OCC(=O)Nc4ccc(F)cc4)cc3)cs2)cc1.
What is the InChIKey of N-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?
The InChIKey is LVXHSTWEWJHPSR-FABQOPTDSA-N. The full InChI is InChI=1S/C32H26FN5O3S/c1-21-6-14-27(15-7-21)36-32-37-28(20-42-32)22-8-10-23(11-9-22)31(40)38-34-18-24-4-2-3-5-29(24)41-19-30(39)35-26-16-12-25(33)13-17-26/h2-18,20H,19H2,1H3,(H,35,39)(H,36,37)(H,38,40)/b34-18+.
What are the key properties of N-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?
N-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 579.66 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126368476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).