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

C33H29N5O3S — CID 126262137

IUPAC4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(NC(=O)COc2ccccc2/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1C
InChIInChI=1S/C33H29N5O3S/c1-22-12-17-28(18-23(22)2)35-31(39)20-41-30-11-7-6-8-26(30)19-34-38-32(40)25-15-13-24(14-16-25)29-21-42-33(37-29)36-27-9-4-3-5-10-27/h3-19,21H,20H2,1-2H3,(H,35,39)(H,36,37)(H,38,40)/b34-19+
InChIKeyMUJWFTBDEDDLJO-ALQBTCKLSA-N
MW575.69 g/mol
LogP6.95
Rot. Bonds10

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126262137) has the molecular formula C33H29N5O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID126262137
Molecular FormulaC33H29N5O3S
Molecular Weight575.69 g/mol
Exact Mass575.20
IUPAC Name4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(NC(=O)COc2ccccc2/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1C
InChIInChI=1S/C33H29N5O3S/c1-22-12-17-28(18-23(22)2)35-31(39)20-41-30-11-7-6-8-26(30)19-34-38-32(40)25-15-13-24(14-16-25)29-21-42-33(37-29)36-27-9-4-3-5-10-27/h3-19,21H,20H2,1-2H3,(H,35,39)(H,36,37)(H,38,40)/b34-19+
InChIKeyMUJWFTBDEDDLJO-ALQBTCKLSA-N
XLogP6.95
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 56.95
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-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126279810
N-[(E)-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126368476
4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126266830
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-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126384763
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-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126269819
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)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126272451
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)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 126262092
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126279507

Frequently Asked Questions

What is the IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126262137) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1ccc(NC(=O)COc2ccccc2/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1C.
What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is MUJWFTBDEDDLJO-ALQBTCKLSA-N. The full InChI is InChI=1S/C33H29N5O3S/c1-22-12-17-28(18-23(22)2)35-31(39)20-41-30-11-7-6-8-26(30)19-34-38-32(40)25-15-13-24(14-16-25)29-21-42-33(37-29)36-27-9-4-3-5-10-27/h3-19,21H,20H2,1-2H3,(H,35,39)(H,36,37)(H,38,40)/b34-19+.
What are the key properties of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 575.69 g/mol, XLogP of 6.95, 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)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126262137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).