(5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride

C21H25ClN2O3S2 — CID 71655912

IUPAC(5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
SMILESCCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccoc3)SC2=S)cc1.Cl
InChIInChI=1S/C21H24N2O3S2.ClH/c1-3-22(4-2)11-5-12-26-18-8-6-17(7-9-18)23-20(24)19(28-21(23)27)14-16-10-13-25-15-16;/h6-10,13-15H,3-5,11-12H2,1-2H3;1H/b19-14-;
InChIKeyZXVPATQVZQAMQF-YEBWQKSTSA-N
MW453.03 g/mol
LogP5.22
Rot. Bonds9

About (5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride

(5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (PubChem CID 71655912) has the molecular formula C21H25ClN2O3S2 and a molecular weight of 453.03 g/mol. Its IUPAC name is (5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride.

Molecular Properties

Compound Name(5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
PubChem CID71655912
Molecular FormulaC21H25ClN2O3S2
Molecular Weight453.03 g/mol
Exact Mass452.10
IUPAC Name(5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
SMILESCCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccoc3)SC2=S)cc1.Cl
InChIInChI=1S/C21H24N2O3S2.ClH/c1-3-22(4-2)11-5-12-26-18-8-6-17(7-9-18)23-20(24)19(28-21(23)27)14-16-10-13-25-15-16;/h6-10,13-15H,3-5,11-12H2,1-2H3;1H/b19-14-;
InChIKeyZXVPATQVZQAMQF-YEBWQKSTSA-N
XLogP5.22
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 71655882
3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 78140199
(5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124644900
3-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3925481
3-[4-[(Z)-[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride
CID 71655836
3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride
CID 78140146
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
(5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287503
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide
CID 163830020
2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411225
(5E)-3-(4-ethoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2719603

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
The IUPAC name of (5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (CID 71655912) is (5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride.
What is the SMILES notation for (5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
The canonical SMILES for (5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccoc3)SC2=S)cc1.Cl.
What is the InChIKey of (5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
The InChIKey is ZXVPATQVZQAMQF-YEBWQKSTSA-N. The full InChI is InChI=1S/C21H24N2O3S2.ClH/c1-3-22(4-2)11-5-12-26-18-8-6-17(7-9-18)23-20(24)19(28-21(23)27)14-16-10-13-25-15-16;/h6-10,13-15H,3-5,11-12H2,1-2H3;1H/b19-14-;.
What are the key properties of (5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
(5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride has a molecular weight of 453.03 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is sourced from PubChem (CID 71655912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).