(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide

C25H21N3O4S — CID 55888506

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide
SMILESCOc1ccccc1OCC(=O)Nc1cccc(NC(=O)/C=C/c2nc3ccccc3s2)c1
InChIInChI=1S/C25H21N3O4S/c1-31-20-10-3-4-11-21(20)32-16-24(30)27-18-8-6-7-17(15-18)26-23(29)13-14-25-28-19-9-2-5-12-22(19)33-25/h2-15H,16H2,1H3,(H,26,29)(H,27,30)/b14-13+
InChIKeyVGPZOFQCCZMUGM-BUHFOSPRSA-N
MW459.53 g/mol
LogP4.97
Rot. Bonds8

About (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide (PubChem CID 55888506) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide
PubChem CID55888506
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide
SMILESCOc1ccccc1OCC(=O)Nc1cccc(NC(=O)/C=C/c2nc3ccccc3s2)c1
InChIInChI=1S/C25H21N3O4S/c1-31-20-10-3-4-11-21(20)32-16-24(30)27-18-8-6-7-17(15-18)26-23(29)13-14-25-28-19-9-2-5-12-22(19)33-25/h2-15H,16H2,1H3,(H,26,29)(H,27,30)/b14-13+
InChIKeyVGPZOFQCCZMUGM-BUHFOSPRSA-N
XLogP4.97
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(2E,4E)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]hexa-2,4-dienamide
CID 60536120
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
(E)-3-(5-chloro-2-methoxyphenyl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide
CID 55887226
(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
CID 55784269
(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 7740999
3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide
CID 76865936
3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide
CID 76856997
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]prop-2-enamide
CID 75375301
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488
3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 71897978
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 55671490

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide (CID 55888506) is (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide is COc1ccccc1OCC(=O)Nc1cccc(NC(=O)/C=C/c2nc3ccccc3s2)c1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide?
The InChIKey is VGPZOFQCCZMUGM-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-31-20-10-3-4-11-21(20)32-16-24(30)27-18-8-6-7-17(15-18)26-23(29)13-14-25-28-19-9-2-5-12-22(19)33-25/h2-15H,16H2,1H3,(H,26,29)(H,27,30)/b14-13+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide has a molecular weight of 459.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 55888506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).