(5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

C14H15N5O2S2 — CID 18145348

IUPAC(5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCCCCn1nnnc1CN1C(=O)S/C(=C\c2cccs2)C1=O
InChIInChI=1S/C14H15N5O2S2/c1-2-3-6-19-12(15-16-17-19)9-18-13(20)11(23-14(18)21)8-10-5-4-7-22-10/h4-5,7-8H,2-3,6,9H2,1H3/b11-8-
InChIKeyRERYSAYITJOOLU-FLIBITNWSA-N
MW349.44 g/mol
LogP2.77
Rot. Bonds6

About (5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

(5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 18145348) has the molecular formula C14H15N5O2S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is (5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID18145348
Molecular FormulaC14H15N5O2S2
Molecular Weight349.44 g/mol
Exact Mass349.07
IUPAC Name(5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCCCCn1nnnc1CN1C(=O)S/C(=C\c2cccs2)C1=O
InChIInChI=1S/C14H15N5O2S2/c1-2-3-6-19-12(15-16-17-19)9-18-13(20)11(23-14(18)21)8-10-5-4-7-22-10/h4-5,7-8H,2-3,6,9H2,1H3/b11-8-
InChIKeyRERYSAYITJOOLU-FLIBITNWSA-N
XLogP2.77
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 51143857
(5E)-3-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1338374
(5Z)-3-[(1-benzylimidazol-2-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 134001581
4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 4273185
4-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 2026565
(5Z)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 38877084
(5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 126172216
(5Z)-3-butyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838830
(5Z)-3-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 24619230
N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 5006718
2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 1232118
(5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2132070

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 18145348) is (5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is CCCCn1nnnc1CN1C(=O)S/C(=C\c2cccs2)C1=O.
What is the InChIKey of (5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is RERYSAYITJOOLU-FLIBITNWSA-N. The full InChI is InChI=1S/C14H15N5O2S2/c1-2-3-6-19-12(15-16-17-19)9-18-13(20)11(23-14(18)21)8-10-5-4-7-22-10/h4-5,7-8H,2-3,6,9H2,1H3/b11-8-.
What are the key properties of (5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 349.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(1-butyltetrazol-5-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18145348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).