(3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one

C24H21NO4S — CID 43071417

IUPAC(3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one
SMILESCc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc(C)c1OCc1ccccn1
InChIInChI=1S/C24H21NO4S/c1-16-11-18(12-17(2)24(16)29-14-20-7-5-6-10-25-20)13-19-15-30(27,28)22-9-4-3-8-21(22)23(19)26/h3-13H,14-15H2,1-2H3/b19-13+
InChIKeyNGMCJGBAYSIGNO-CPNJWEJPSA-N
MW419.50 g/mol
LogP4.33
Rot. Bonds4

About (3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one

(3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one (PubChem CID 43071417) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one
PubChem CID43071417
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name(3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one
SMILESCc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc(C)c1OCc1ccccn1
InChIInChI=1S/C24H21NO4S/c1-16-11-18(12-17(2)24(16)29-14-20-7-5-6-10-25-20)13-19-15-30(27,28)22-9-4-3-8-21(22)23(19)26/h3-13H,14-15H2,1-2H3/b19-13+
InChIKeyNGMCJGBAYSIGNO-CPNJWEJPSA-N
XLogP4.33
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one
CID 17422168
[2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 30884365
2-[(Z)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1,3-benzoxazole
CID 97433353
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid
CID 55665664
2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one
CID 135938950
1-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]-2-methylpropan-2-ol
CID 119128600
N-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine
CID 119122246
(3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one
CID 42537454
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide
CID 134843100
3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methyl-methylamino]propanoic acid
CID 122037230
1-[3-methyl-2-(pyridin-2-ylmethoxy)phenyl]propan-2-amine
CID 112615409
1-(2-chlorophenyl)-N-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine
CID 55684027

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one?
The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one (CID 43071417) is (3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one.
What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one?
The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one is Cc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc(C)c1OCc1ccccn1.
What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one?
The InChIKey is NGMCJGBAYSIGNO-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-16-11-18(12-17(2)24(16)29-14-20-7-5-6-10-25-20)13-19-15-30(27,28)22-9-4-3-8-21(22)23(19)26/h3-13H,14-15H2,1-2H3/b19-13+.
What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one?
(3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one has a molecular weight of 419.50 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 43071417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).