(2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate

C18H15NO2S — CID 129438079

IUPAC(2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate
SMILESO=C(/C=C\c1ccccc1)ON=C1CCSc2ccccc21
InChIInChI=1S/C18H15NO2S/c20-18(11-10-14-6-2-1-3-7-14)21-19-16-12-13-22-17-9-5-4-8-15(16)17/h1-11H,12-13H2/b11-10-,19-16?
InChIKeyDHFOPLHRTRFZCI-OARMNENWSA-N
MW309.39 g/mol
LogP4.14
Rot. Bonds3

About (2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate

(2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate (PubChem CID 129438079) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate
PubChem CID129438079
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name(2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate
SMILESO=C(/C=C\c1ccccc1)ON=C1CCSc2ccccc21
InChIInChI=1S/C18H15NO2S/c20-18(11-10-14-6-2-1-3-7-14)21-19-16-12-13-22-17-9-5-4-8-15(16)17/h1-11H,12-13H2/b11-10-,19-16?
InChIKeyDHFOPLHRTRFZCI-OARMNENWSA-N
XLogP4.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
CID 6017615
[(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate
CID 680309
[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate
CID 2304811
(2E)-2-(2,3-dihydrothiochromen-4-ylidene)acetamide
CID 67689586
[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate
CID 18833399
amino 3-phenylprop-2-enoate
CID 67189797
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
[(4-ethoxyphenyl)methylideneamino] (E)-3-phenylprop-2-enoate
CID 679871
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate?
The IUPAC name of (2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate (CID 129438079) is (2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate.
What is the SMILES notation for (2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate?
The canonical SMILES for (2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate is O=C(/C=C\c1ccccc1)ON=C1CCSc2ccccc21.
What is the InChIKey of (2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate?
The InChIKey is DHFOPLHRTRFZCI-OARMNENWSA-N. The full InChI is InChI=1S/C18H15NO2S/c20-18(11-10-14-6-2-1-3-7-14)21-19-16-12-13-22-17-9-5-4-8-15(16)17/h1-11H,12-13H2/b11-10-,19-16?.
What are the key properties of (2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate?
(2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate has a molecular weight of 309.39 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 129438079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).