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

C32H26BrN5O3S — CID 126269819

IUPAC4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)c3ccc(-c4csc(Nc5ccccc5)n4)cc3)cc2Br)cc1
InChIInChI=1S/C32H26BrN5O3S/c1-21-7-14-26(15-8-21)35-30(39)19-41-29-16-9-22(17-27(29)33)18-34-38-31(40)24-12-10-23(11-13-24)28-20-42-32(37-28)36-25-5-3-2-4-6-25/h2-18,20H,19H2,1H3,(H,35,39)(H,36,37)(H,38,40)/b34-18+
InChIKeyNKHVUIJRAUZXHP-FABQOPTDSA-N
MW640.56 g/mol
LogP7.41
Rot. Bonds10

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126269819) has the molecular formula C32H26BrN5O3S and a molecular weight of 640.56 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID126269819
Molecular FormulaC32H26BrN5O3S
Molecular Weight640.56 g/mol
Exact Mass639.09
IUPAC Name4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)c3ccc(-c4csc(Nc5ccccc5)n4)cc3)cc2Br)cc1
InChIInChI=1S/C32H26BrN5O3S/c1-21-7-14-26(15-8-21)35-30(39)19-41-29-16-9-22(17-27(29)33)18-34-38-31(40)24-12-10-23(11-13-24)28-20-42-32(37-28)36-25-5-3-2-4-6-25/h2-18,20H,19H2,1H3,(H,35,39)(H,36,37)(H,38,40)/b34-18+
InChIKeyNKHVUIJRAUZXHP-FABQOPTDSA-N
XLogP7.41
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.56
LogP ≤ 57.41
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)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126279507
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126261951
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
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126272451
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)-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126381921
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)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 126262092
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126379466
N-[(E)-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126270325
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 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126269819) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)c3ccc(-c4csc(Nc5ccccc5)n4)cc3)cc2Br)cc1.
What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is NKHVUIJRAUZXHP-FABQOPTDSA-N. The full InChI is InChI=1S/C32H26BrN5O3S/c1-21-7-14-26(15-8-21)35-30(39)19-41-29-16-9-22(17-27(29)33)18-34-38-31(40)24-12-10-23(11-13-24)28-20-42-32(37-28)36-25-5-3-2-4-6-25/h2-18,20H,19H2,1H3,(H,35,39)(H,36,37)(H,38,40)/b34-18+.
What are the key properties of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 640.56 g/mol, XLogP of 7.41, 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-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126269819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).