(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one

C20H23N3O2S2 — CID 124577759

IUPAC(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2cc(C(C)C)c(OC)cc2C)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C20H23N3O2S2/c1-6-16-22-23-20(27-16)17-18(24)15(26-19(17)21)9-12-8-13(10(2)3)14(25-5)7-11(12)4/h7-10,17,21H,6H2,1-5H3/b15-9-,21-19-/t17-/m0/s1
InChIKeyDITGWRQDYVDFMJ-NHMKOKRBSA-N
MW401.56 g/mol
LogP4.96
Rot. Bonds5

About (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one

(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one (PubChem CID 124577759) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one.

Molecular Properties

Compound Name(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one
PubChem CID124577759
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2cc(C(C)C)c(OC)cc2C)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C20H23N3O2S2/c1-6-16-22-23-20(27-16)17-18(24)15(26-19(17)21)9-12-8-13(10(2)3)14(25-5)7-11(12)4/h7-10,17,21H,6H2,1-5H3/b15-9-,21-19-/t17-/m0/s1
InChIKeyDITGWRQDYVDFMJ-NHMKOKRBSA-N
XLogP4.96
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.96
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

2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 4529058
(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)-2-[(2-chlorophenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124576943
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
CID 126343092
(2Z,4S)-2-benzylidene-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124576371
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
CID 126340727
(2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124577964
(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
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,4S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126343112
4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one
CID 3276261

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one?
The IUPAC name of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one (CID 124577759) is (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one.
What is the SMILES notation for (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one?
The canonical SMILES for (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one is [H]/N=C1\S/C(=C\c2cc(C(C)C)c(OC)cc2C)C(=O)[C@@H]1c1nnc(CC)s1.
What is the InChIKey of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one?
The InChIKey is DITGWRQDYVDFMJ-NHMKOKRBSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-6-16-22-23-20(27-16)17-18(24)15(26-19(17)21)9-12-8-13(10(2)3)14(25-5)7-11(12)4/h7-10,17,21H,6H2,1-5H3/b15-9-,21-19-/t17-/m0/s1.
What are the key properties of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one?
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one has a molecular weight of 401.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one is sourced from PubChem (CID 124577759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).