2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile

C17H14N4O2S2 — CID 124577180

IUPAC2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile
SMILES[H]/N=C1\S/C(=C\c2ccc(OCC#N)cc2)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C17H14N4O2S2/c1-2-13-20-21-17(25-13)14-15(22)12(24-16(14)19)9-10-3-5-11(6-4-10)23-8-7-18/h3-6,9,14,19H,2,8H2,1H3/b12-9-,19-16-/t14-/m0/s1
InChIKeyLQQDGPYTTZNIJU-ISBWHCMHSA-N
MW370.46 g/mol
LogP3.42
Rot. Bonds5

About 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile

2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 124577180) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile
PubChem CID124577180
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC Name2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile
SMILES[H]/N=C1\S/C(=C\c2ccc(OCC#N)cc2)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C17H14N4O2S2/c1-2-13-20-21-17(25-13)14-15(22)12(24-16(14)19)9-10-3-5-11(6-4-10)23-8-7-18/h3-6,9,14,19H,2,8H2,1H3/b12-9-,19-16-/t14-/m0/s1
InChIKeyLQQDGPYTTZNIJU-ISBWHCMHSA-N
XLogP3.42
TPSA99.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.42
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

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-benzylidene-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124576371
(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one
CID 126339953
(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(3-hydroxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124549420
2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 4529058
(2Z,4R)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126341830
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
(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]methyl]benzonitrile
CID 126343832
(2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126340074
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124578485
(2Z,4S)-2-[(2-chlorophenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124576943

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile (CID 124577180) is 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile is [H]/N=C1\S/C(=C\c2ccc(OCC#N)cc2)C(=O)[C@@H]1c1nnc(CC)s1.
What is the InChIKey of 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is LQQDGPYTTZNIJU-ISBWHCMHSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c1-2-13-20-21-17(25-13)14-15(22)12(24-16(14)19)9-10-3-5-11(6-4-10)23-8-7-18/h3-6,9,14,19H,2,8H2,1H3/b12-9-,19-16-/t14-/m0/s1.
What are the key properties of 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile?
2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 370.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 124577180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).