4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide

C19H14BrN3O2S — CID 17361550

IUPAC4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(/C=C/c1ccc(Br)cc1)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIInChI=1S/C19H14BrN3O2S/c20-15-6-1-13(2-7-15)3-10-17(24)22-16-8-4-14(5-9-16)18(25)23-19-21-11-12-26-19/h1-12H,(H,22,24)(H,21,23,25)/b10-3+
InChIKeyQYFWIWWIOZPYBH-XCVCLJGOSA-N
MW428.31 g/mol
LogP4.81
Rot. Bonds5

About 4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide

4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 17361550) has the molecular formula C19H14BrN3O2S and a molecular weight of 428.31 g/mol. Its IUPAC name is 4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID17361550
Molecular FormulaC19H14BrN3O2S
Molecular Weight428.31 g/mol
Exact Mass427.00
IUPAC Name4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(/C=C/c1ccc(Br)cc1)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIInChI=1S/C19H14BrN3O2S/c20-15-6-1-13(2-7-15)3-10-17(24)22-16-8-4-14(5-9-16)18(25)23-19-21-11-12-26-19/h1-12H,(H,22,24)(H,21,23,25)/b10-3+
InChIKeyQYFWIWWIOZPYBH-XCVCLJGOSA-N
XLogP4.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 6091158
N-methyl-4-[(E)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]benzamide
CID 134062092
5-bromo-2-ethoxy-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 17361445
4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid
CID 774064
3-[4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 3932279
5-bromo-3-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 55775292
(E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 23096846
N-(1,3-thiazol-2-yl)benzamide;hydrochloride
CID 141066064
3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 887856
(E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 22918896
(E)-N-(4-bromophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51333544
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide (CID 17361550) is 4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide is O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(C(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is QYFWIWWIOZPYBH-XCVCLJGOSA-N. The full InChI is InChI=1S/C19H14BrN3O2S/c20-15-6-1-13(2-7-15)3-10-17(24)22-16-8-4-14(5-9-16)18(25)23-19-21-11-12-26-19/h1-12H,(H,22,24)(H,21,23,25)/b10-3+.
What are the key properties of 4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide?
4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 428.31 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 17361550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).