(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide

C19H15F3N2O3S — CID 121028883

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc3c(C(F)(F)F)cccc3s2)cc1OC
InChIInChI=1S/C19H15F3N2O3S/c1-26-13-8-6-11(10-14(13)27-2)7-9-16(25)23-18-24-17-12(19(20,21)22)4-3-5-15(17)28-18/h3-10H,1-2H3,(H,23,24,25)/b9-7+
InChIKeyIPFNYHNQHANHGO-VQHVLOKHSA-N
MW408.40 g/mol
LogP4.98
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide (PubChem CID 121028883) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
PubChem CID121028883
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc3c(C(F)(F)F)cccc3s2)cc1OC
InChIInChI=1S/C19H15F3N2O3S/c1-26-13-8-6-11(10-14(13)27-2)7-9-16(25)23-18-24-17-12(19(20,21)22)4-3-5-15(17)28-18/h3-10H,1-2H3,(H,23,24,25)/b9-7+
InChIKeyIPFNYHNQHANHGO-VQHVLOKHSA-N
XLogP4.98
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43989017
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4598835
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
CID 121028814
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 154766225
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121047400
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26118277
3-(4-methoxy-3-methylphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 5083479
3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 103598210
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6299348

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide (CID 121028883) is (E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc3c(C(F)(F)F)cccc3s2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The InChIKey is IPFNYHNQHANHGO-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c1-26-13-8-6-11(10-14(13)27-2)7-9-16(25)23-18-24-17-12(19(20,21)22)4-3-5-15(17)28-18/h3-10H,1-2H3,(H,23,24,25)/b9-7+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide has a molecular weight of 408.40 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 121028883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).