(2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

C25H25N3O5S2 — CID 126343478

IUPAC(2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OCc3cc(OC)ccc3OC)c(OC)c2)C(=O)[C@H]1c1nnc(CC)s1
InChIInChI=1S/C25H25N3O5S2/c1-5-21-27-28-25(35-21)22-23(29)20(34-24(22)26)11-14-6-8-18(19(10-14)32-4)33-13-15-12-16(30-2)7-9-17(15)31-3/h6-12,22,26H,5,13H2,1-4H3/b20-11-,26-24-/t22-/m1/s1
InChIKeyUDDJCNZTXGNERD-RVVQWRSPSA-N
MW511.63 g/mol
LogP5.12
Rot. Bonds9

About (2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

(2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (PubChem CID 126343478) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is (2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.

Molecular Properties

Compound Name(2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
PubChem CID126343478
Molecular FormulaC25H25N3O5S2
Molecular Weight511.63 g/mol
Exact Mass511.12
IUPAC Name(2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OCc3cc(OC)ccc3OC)c(OC)c2)C(=O)[C@H]1c1nnc(CC)s1
InChIInChI=1S/C25H25N3O5S2/c1-5-21-27-28-25(35-21)22-23(29)20(34-24(22)26)11-14-6-8-18(19(10-14)32-4)33-13-15-12-16(30-2)7-9-17(15)31-3/h6-12,22,26H,5,13H2,1-4H3/b20-11-,26-24-/t22-/m1/s1
InChIKeyUDDJCNZTXGNERD-RVVQWRSPSA-N
XLogP5.12
TPSA103.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 4529058
2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126343832
2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124553520
2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124576450
(2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126343188
(2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126340074
(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(3-hydroxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124549420
2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile
CID 124577180
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 124576623
(2Z,4R)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126341830
(2Z,4S)-2-benzylidene-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124576371
5-imino-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4266000

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
The IUPAC name of (2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (CID 126343478) is (2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.
What is the SMILES notation for (2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
The canonical SMILES for (2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is [H]/N=C1\S/C(=C\c2ccc(OCc3cc(OC)ccc3OC)c(OC)c2)C(=O)[C@H]1c1nnc(CC)s1.
What is the InChIKey of (2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
The InChIKey is UDDJCNZTXGNERD-RVVQWRSPSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-5-21-27-28-25(35-21)22-23(29)20(34-24(22)26)11-14-6-8-18(19(10-14)32-4)33-13-15-12-16(30-2)7-9-17(15)31-3/h6-12,22,26H,5,13H2,1-4H3/b20-11-,26-24-/t22-/m1/s1.
What are the key properties of (2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
(2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one has a molecular weight of 511.63 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is sourced from PubChem (CID 126343478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).