N-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide

C28H27BrN4O3S — CID 126367735

IUPACN-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
SMILESCCCOc1cc(Br)c(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc1OC
InChIInChI=1S/C28H27BrN4O3S/c1-4-13-36-26-15-23(29)21(14-25(26)35-3)16-30-33-27(34)20-9-7-19(8-10-20)24-17-37-28(32-24)31-22-11-5-18(2)6-12-22/h5-12,14-17H,4,13H2,1-3H3,(H,31,32)(H,33,34)/b30-16+
InChIKeySYRMPBLKTLYEAI-OKCVXOCRSA-N
MW579.52 g/mol
LogP7.19
Rot. Bonds10

About N-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide

N-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126367735) has the molecular formula C28H27BrN4O3S and a molecular weight of 579.52 g/mol. Its IUPAC name is N-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
PubChem CID126367735
Molecular FormulaC28H27BrN4O3S
Molecular Weight579.52 g/mol
Exact Mass578.10
IUPAC NameN-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
SMILESCCCOc1cc(Br)c(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc1OC
InChIInChI=1S/C28H27BrN4O3S/c1-4-13-36-26-15-23(29)21(14-25(26)35-3)16-30-33-27(34)20-9-7-19(8-10-20)24-17-37-28(32-24)31-22-11-5-18(2)6-12-22/h5-12,14-17H,4,13H2,1-3H3,(H,31,32)(H,33,34)/b30-16+
InChIKeySYRMPBLKTLYEAI-OKCVXOCRSA-N
XLogP7.19
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.52
LogP ≤ 57.19
H-Bond Donors ≤ 52
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

N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126054359
N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzamide
CID 137062416
4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126036762
4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126054806
N-[(E)-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126271645
N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126037963
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126261500
N-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126368476
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126384763
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126262137
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-[(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 3979901

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 126367735) is N-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is CCCOc1cc(Br)c(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc1OC.
What is the InChIKey of N-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?
The InChIKey is SYRMPBLKTLYEAI-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H27BrN4O3S/c1-4-13-36-26-15-23(29)21(14-25(26)35-3)16-30-33-27(34)20-9-7-19(8-10-20)24-17-37-28(32-24)31-22-11-5-18(2)6-12-22/h5-12,14-17H,4,13H2,1-3H3,(H,31,32)(H,33,34)/b30-16+.
What are the key properties of N-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?
N-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 579.52 g/mol, XLogP of 7.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126367735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).