[(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate

C19H19NO5S — CID 6017615

IUPAC[(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O/N=C2\CCSc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C19H19NO5S/c1-22-15-10-12(11-16(23-2)18(15)24-3)19(21)25-20-14-8-9-26-17-7-5-4-6-13(14)17/h4-7,10-11H,8-9H2,1-3H3/b20-14+
InChIKeyNALAOYXZTYMOSO-XSFVSMFZSA-N
MW373.43 g/mol
LogP3.77
Rot. Bonds5

About [(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate

[(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate (PubChem CID 6017615) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
PubChem CID6017615
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name[(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O/N=C2\CCSc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C19H19NO5S/c1-22-15-10-12(11-16(23-2)18(15)24-3)19(21)25-20-14-8-9-26-17-7-5-4-6-13(14)17/h4-7,10-11H,8-9H2,1-3H3/b20-14+
InChIKeyNALAOYXZTYMOSO-XSFVSMFZSA-N
XLogP3.77
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

[(Z)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
CID 6522386
[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 2876981
[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5120394
[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5347342
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 16522456
N-(2,3-dihydrothiochromen-4-ylideneamino)benzamide
CID 123570357
[(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate
CID 689993
3,4,5-trimethoxy-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 4279938
[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate
CID 1482825
[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate
CID 5244989
[(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-methoxybenzoate
CID 1366716
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484

Frequently Asked Questions

What is the IUPAC name of [(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate (CID 6017615) is [(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O/N=C2\CCSc3ccccc32)cc(OC)c1OC.
What is the InChIKey of [(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate?
The InChIKey is NALAOYXZTYMOSO-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-22-15-10-12(11-16(23-2)18(15)24-3)19(21)25-20-14-8-9-26-17-7-5-4-6-13(14)17/h4-7,10-11H,8-9H2,1-3H3/b20-14+.
What are the key properties of [(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate?
[(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate has a molecular weight of 373.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 6017615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).