ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate

C16H17N5O3S2 — CID 7503851

IUPACethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C16H17N5O3S2/c1-2-24-15(23)10-14-20(13(22)11-26-14)8-9-25-16-17-18-19-21(16)12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3/b14-10-
InChIKeyOQPUFZFYDWVUNK-UVTDQMKNSA-N
MW391.48 g/mol
LogP1.73
Rot. Bonds7

About ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 7503851) has the molecular formula C16H17N5O3S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate
PubChem CID7503851
Molecular FormulaC16H17N5O3S2
Molecular Weight391.48 g/mol
Exact Mass391.08
IUPAC Nameethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C16H17N5O3S2/c1-2-24-15(23)10-14-20(13(22)11-26-14)8-9-25-16-17-18-19-21(16)12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3/b14-10-
InChIKeyOQPUFZFYDWVUNK-UVTDQMKNSA-N
XLogP1.73
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[3-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 92932073
ethyl (2Z)-2-[3-[2-(4-methoxyphenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9063402
ethyl (2Z)-2-[3-[(2R)-2-hydroxy-2-phenylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081040
ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035562
ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate
CID 159006993
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667719
ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2115461
2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 63098592
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
ethyl (2Z)-2-[3-[2-(2-fluorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 6212805
tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
CID 115580444
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 7986332

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate (CID 7503851) is ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1CCSc1nnnn1-c1ccccc1.
What is the InChIKey of ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is OQPUFZFYDWVUNK-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H17N5O3S2/c1-2-24-15(23)10-14-20(13(22)11-26-14)8-9-25-16-17-18-19-21(16)12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3/b14-10-.
What are the key properties of ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 391.48 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 7503851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).