(E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

C17H16F2N2O2S — CID 7948467

IUPAC(E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H16F2N2O2S/c18-16(19)23-12-8-5-11(6-9-12)7-10-15(22)21-17-20-13-3-1-2-4-14(13)24-17/h5-10,16H,1-4H2,(H,20,21,22)/b10-7+
InChIKeyAKYFJTZZYXHJTB-JXMROGBWSA-N
MW350.39 g/mol
LogP4.28
Rot. Bonds5

About (E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 7948467) has the molecular formula C17H16F2N2O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID7948467
Molecular FormulaC17H16F2N2O2S
Molecular Weight350.39 g/mol
Exact Mass350.09
IUPAC Name(E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H16F2N2O2S/c18-16(19)23-12-8-5-11(6-9-12)7-10-15(22)21-17-20-13-3-1-2-4-14(13)24-17/h5-10,16H,1-4H2,(H,20,21,22)/b10-7+
InChIKeyAKYFJTZZYXHJTB-JXMROGBWSA-N
XLogP4.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 46183947
3-(4-methoxyphenyl)-N-(5-(3-(trifluoromethyl)benzyl)thiazol-2-yl)acrylamide
CID 1113594
N-[5-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 3129848
3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3528738
N-[4-(4-methoxyphenyl)-5-phenyl-1,3-thiazol-2-yl]acetamide
CID 1252674
2-{[3-(4-methoxyphenyl)acryloyl]amino}-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 897082
N-(4,5-Bis(4-methoxyphenyl)-2-thiazolyl)acetamide
CID 1266017
4-butoxy-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 4216138
N-[5-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]acetamide
CID 880664
2-(4-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3486626
2-(4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 16015987
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 16016041

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 7948467) is (E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(OC(F)F)cc1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is AKYFJTZZYXHJTB-JXMROGBWSA-N. The full InChI is InChI=1S/C17H16F2N2O2S/c18-16(19)23-12-8-5-11(6-9-12)7-10-15(22)21-17-20-13-3-1-2-4-14(13)24-17/h5-10,16H,1-4H2,(H,20,21,22)/b10-7+.
What are the key properties of (E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 350.39 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 7948467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).