(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one

C18H20N4O2S2 — CID 124577198

IUPAC(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(N3CCCCC3)o2)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C18H20N4O2S2/c1-2-13-20-21-18(26-13)15-16(23)12(25-17(15)19)10-11-6-7-14(24-11)22-8-4-3-5-9-22/h6-7,10,15,19H,2-5,8-9H2,1H3/b12-10-,19-17-/t15-/m0/s1
InChIKeyJTTLQUCQNBRYMZ-MISMWYBQSA-N
MW388.52 g/mol
LogP4.10
Rot. Bonds4

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

(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one (PubChem CID 124577198) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one.

Molecular Properties

Compound Name(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one
PubChem CID124577198
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(N3CCCCC3)o2)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C18H20N4O2S2/c1-2-13-20-21-18(26-13)15-16(23)12(25-17(15)19)10-11-6-7-14(24-11)22-8-4-3-5-9-22/h6-7,10,15,19H,2-5,8-9H2,1H3/b12-10-,19-17-/t15-/m0/s1
InChIKeyJTTLQUCQNBRYMZ-MISMWYBQSA-N
XLogP4.10
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one
CID 3276261
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one
CID 124576680
(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(3-hydroxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124549420
(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-[(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
2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 3952949
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
CID 126343092
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-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 4274376
(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
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

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one?
The IUPAC name of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one (CID 124577198) is (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one.
What is the SMILES notation for (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one?
The canonical SMILES for (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one is [H]/N=C1\S/C(=C\c2ccc(N3CCCCC3)o2)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-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one?
The InChIKey is JTTLQUCQNBRYMZ-MISMWYBQSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-2-13-20-21-18(26-13)15-16(23)12(25-17(15)19)10-11-6-7-14(24-11)22-8-4-3-5-9-22/h6-7,10,15,19H,2-5,8-9H2,1H3/b12-10-,19-17-/t15-/m0/s1.
What are the key properties of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one?
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one has a molecular weight of 388.52 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one is sourced from PubChem (CID 124577198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).