5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide

C19H16BrN3O3S2 — CID 26074368

IUPAC5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide
SMILESCc1nc(COc2ccc(/C=C/C(=O)NNC(=O)c3ccc(Br)s3)cc2)cs1
InChIInChI=1S/C19H16BrN3O3S2/c1-12-21-14(11-27-12)10-26-15-5-2-13(3-6-15)4-9-18(24)22-23-19(25)16-7-8-17(20)28-16/h2-9,11H,10H2,1H3,(H,22,24)(H,23,25)/b9-4+
InChIKeyJBXJPXICFDRZOH-RUDMXATFSA-N
MW478.39 g/mol
LogP4.33
Rot. Bonds6

About 5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide

5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide (PubChem CID 26074368) has the molecular formula C19H16BrN3O3S2 and a molecular weight of 478.39 g/mol. Its IUPAC name is 5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide
PubChem CID26074368
Molecular FormulaC19H16BrN3O3S2
Molecular Weight478.39 g/mol
Exact Mass476.98
IUPAC Name5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide
SMILESCc1nc(COc2ccc(/C=C/C(=O)NNC(=O)c3ccc(Br)s3)cc2)cs1
InChIInChI=1S/C19H16BrN3O3S2/c1-12-21-14(11-27-12)10-26-15-5-2-13(3-6-15)4-9-18(24)22-23-19(25)16-7-8-17(20)28-16/h2-9,11H,10H2,1H3,(H,22,24)(H,23,25)/b9-4+
InChIKeyJBXJPXICFDRZOH-RUDMXATFSA-N
XLogP4.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-acetylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43038752
(E)-N-[2-(4-methylphenoxy)ethyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26063445
(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16597699
N-(2-cyanopropyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 72690308
methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate
CID 75866495
(E)-N-(2-adamantyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 18270918
N-(2-acetamido-5-chlorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 75941692
(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 55494367
(E)-N-(2-methyl-5-methylsulfonylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 41466557
(E)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108760285
benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate
CID 26053102

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide (CID 26074368) is 5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide is Cc1nc(COc2ccc(/C=C/C(=O)NNC(=O)c3ccc(Br)s3)cc2)cs1.
What is the InChIKey of 5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide?
The InChIKey is JBXJPXICFDRZOH-RUDMXATFSA-N. The full InChI is InChI=1S/C19H16BrN3O3S2/c1-12-21-14(11-27-12)10-26-15-5-2-13(3-6-15)4-9-18(24)22-23-19(25)16-7-8-17(20)28-16/h2-9,11H,10H2,1H3,(H,22,24)(H,23,25)/b9-4+.
What are the key properties of 5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide?
5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide has a molecular weight of 478.39 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 26074368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).