N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide

C26H23ClN4O3S — CID 137062383

IUPACN-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc(Cl)c1O
InChIInChI=1S/C26H23ClN4O3S/c1-3-34-23-13-17(12-21(27)24(23)32)14-28-31-25(33)19-8-6-18(7-9-19)22-15-35-26(30-22)29-20-10-4-16(2)5-11-20/h4-15,32H,3H2,1-2H3,(H,29,30)(H,31,33)/b28-14-
InChIKeyALFZJCVVYUJMSH-MUXKCCDJSA-N
MW507.02 g/mol
LogP6.38
Rot. Bonds8

About N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide

N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 137062383) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
PubChem CID137062383
Molecular FormulaC26H23ClN4O3S
Molecular Weight507.02 g/mol
Exact Mass506.12
IUPAC NameN-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc(Cl)c1O
InChIInChI=1S/C26H23ClN4O3S/c1-3-34-23-13-17(12-21(27)24(23)32)14-28-31-25(33)19-8-6-18(7-9-19)22-15-35-26(30-22)29-20-10-4-16(2)5-11-20/h4-15,32H,3H2,1-2H3,(H,29,30)(H,31,33)/b28-14-
InChIKeyALFZJCVVYUJMSH-MUXKCCDJSA-N
XLogP6.38
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide
CID 126051872
4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126037440
N-[(E)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126267714
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126264439
N-[(E)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126265773
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
N-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
CID 126273483
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126258509
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126381506
N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126054359
N-[(Z)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
CID 126277394
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 137062383) is N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is CCOc1cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc(Cl)c1O.
What is the InChIKey of N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?
The InChIKey is ALFZJCVVYUJMSH-MUXKCCDJSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c1-3-34-23-13-17(12-21(27)24(23)32)14-28-31-25(33)19-8-6-18(7-9-19)22-15-35-26(30-22)29-20-10-4-16(2)5-11-20/h4-15,32H,3H2,1-2H3,(H,29,30)(H,31,33)/b28-14-.
What are the key properties of N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 507.02 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 137062383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).