(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one

C22H21N3O2S2 — CID 124577335

IUPAC(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2c(OCCC)ccc3ccccc23)C(=O)[C@H]1c1nnc(CC)s1
InChIInChI=1S/C22H21N3O2S2/c1-3-11-27-16-10-9-13-7-5-6-8-14(13)15(16)12-17-20(26)19(21(23)28-17)22-25-24-18(4-2)29-22/h5-10,12,19,23H,3-4,11H2,1-2H3/b17-12-,23-21-/t19-/m1/s1
InChIKeyWWVHKLBISOKRDG-DZRHKYJKSA-N
MW423.56 g/mol
LogP5.46
Rot. Bonds6

About (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one

(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one (PubChem CID 124577335) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one.

Molecular Properties

Compound Name(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one
PubChem CID124577335
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2c(OCCC)ccc3ccccc23)C(=O)[C@H]1c1nnc(CC)s1
InChIInChI=1S/C22H21N3O2S2/c1-3-11-27-16-10-9-13-7-5-6-8-14(13)15(16)12-17-20(26)19(21(23)28-17)22-25-24-18(4-2)29-22/h5-10,12,19,23H,3-4,11H2,1-2H3/b17-12-,23-21-/t19-/m1/s1
InChIKeyWWVHKLBISOKRDG-DZRHKYJKSA-N
XLogP5.46
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4016083
(2Z,4S)-2-benzylidene-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124576371
(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
2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 4529058
(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(3-hydroxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124549420
(2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126340074
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124576999
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
CID 126340727
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-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124576426
2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 3952949
2-amino-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one
CID 2934822

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one?
The IUPAC name of (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one (CID 124577335) is (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one.
What is the SMILES notation for (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one?
The canonical SMILES for (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one is [H]/N=C1\S/C(=C\c2c(OCCC)ccc3ccccc23)C(=O)[C@H]1c1nnc(CC)s1.
What is the InChIKey of (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one?
The InChIKey is WWVHKLBISOKRDG-DZRHKYJKSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-3-11-27-16-10-9-13-7-5-6-8-14(13)15(16)12-17-20(26)19(21(23)28-17)22-25-24-18(4-2)29-22/h5-10,12,19,23H,3-4,11H2,1-2H3/b17-12-,23-21-/t19-/m1/s1.
What are the key properties of (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one?
(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one has a molecular weight of 423.56 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one is sourced from PubChem (CID 124577335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).