(E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide

C19H15FN2O2S — CID 51247515

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C19H15FN2O2S/c20-12-5-6-17-13(11-12)14(9-10-25-17)21-18(23)7-8-19-22-15-3-1-2-4-16(15)24-19/h1-8,11,14H,9-10H2,(H,21,23)/b8-7+
InChIKeyHCCIEOLBNXGYTK-BQYQJAHWSA-N
MW354.41 g/mol
LogP4.33
Rot. Bonds3

About (E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide (PubChem CID 51247515) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide
PubChem CID51247515
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C19H15FN2O2S/c20-12-5-6-17-13(11-12)14(9-10-25-17)21-18(23)7-8-19-22-15-3-1-2-4-16(15)24-19/h1-8,11,14H,9-10H2,(H,21,23)/b8-7+
InChIKeyHCCIEOLBNXGYTK-BQYQJAHWSA-N
XLogP4.33
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.33
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-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 7678621
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 71898533
(1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 97017102
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 38833129
tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 103732268
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
CID 113225578
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(4-hydroxyphenyl)acetamide
CID 78820326
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-thiophen-2-ylacetamide
CID 47121348
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide (CID 51247515) is (E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide is O=C(/C=C/c1nc2ccccc2o1)NC1CCSc2ccc(F)cc21.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide?
The InChIKey is HCCIEOLBNXGYTK-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c20-12-5-6-17-13(11-12)14(9-10-25-17)21-18(23)7-8-19-22-15-3-1-2-4-16(15)24-19/h1-8,11,14H,9-10H2,(H,21,23)/b8-7+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide has a molecular weight of 354.41 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide is sourced from PubChem (CID 51247515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).