(5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H21N3O4S2 — CID 50739824

IUPAC(5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2CCN(C(=O)CN3C(=O)/C(=C/c4ccco4)SC3=S)CC2)cc1
InChIInChI=1S/C21H21N3O4S2/c1-27-16-6-4-15(5-7-16)22-8-10-23(11-9-22)19(25)14-24-20(26)18(30-21(24)29)13-17-3-2-12-28-17/h2-7,12-13H,8-11,14H2,1H3/b18-13-
InChIKeySEUMMKNMUSIQHF-AQTBWJFISA-N
MW443.55 g/mol
LogP2.84
Rot. Bonds5

About (5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50739824) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50739824
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Name(5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2CCN(C(=O)CN3C(=O)/C(=C/c4ccco4)SC3=S)CC2)cc1
InChIInChI=1S/C21H21N3O4S2/c1-27-16-6-4-15(5-7-16)22-8-10-23(11-9-22)19(25)14-24-20(26)18(30-21(24)29)13-17-3-2-12-28-17/h2-7,12-13H,8-11,14H2,1H3/b18-13-
InChIKeySEUMMKNMUSIQHF-AQTBWJFISA-N
XLogP2.84
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2894096
5-(furan-2-ylmethylidene)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759920
5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7157797
(2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
CID 41029220
butyl 2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2793260
2-methylpropyl 2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384278
1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid
CID 4973020
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378565
(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1312108
cyclohexyl 2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2793259

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50739824) is (5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2CCN(C(=O)CN3C(=O)/C(=C/c4ccco4)SC3=S)CC2)cc1.
What is the InChIKey of (5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SEUMMKNMUSIQHF-AQTBWJFISA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-27-16-6-4-15(5-7-16)22-8-10-23(11-9-22)19(25)14-24-20(26)18(30-21(24)29)13-17-3-2-12-28-17/h2-7,12-13H,8-11,14H2,1H3/b18-13-.
What are the key properties of (5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 443.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(furan-2-ylmethylidene)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50739824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).