(5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

C16H18N2O3S3 — CID 1371174

IUPAC(5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCOCC1
InChIInChI=1S/C16H18N2O3S3/c19-14(17-6-8-21-9-7-17)4-1-5-18-15(20)13(24-16(18)22)11-12-3-2-10-23-12/h2-3,10-11H,1,4-9H2/b13-11-
InChIKeyRUGHZALAGAKYHY-QBFSEMIESA-N
MW382.53 g/mol
LogP2.59
Rot. Bonds5

About (5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 1371174) has the molecular formula C16H18N2O3S3 and a molecular weight of 382.53 g/mol. Its IUPAC name is (5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID1371174
Molecular FormulaC16H18N2O3S3
Molecular Weight382.53 g/mol
Exact Mass382.05
IUPAC Name(5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCOCC1
InChIInChI=1S/C16H18N2O3S3/c19-14(17-6-8-21-9-7-17)4-1-5-18-15(20)13(24-16(18)22)11-12-3-2-10-23-12/h2-3,10-11H,1,4-9H2/b13-11-
InChIKeyRUGHZALAGAKYHY-QBFSEMIESA-N
XLogP2.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 1371174) is (5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCOCC1.
What is the InChIKey of (5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is RUGHZALAGAKYHY-QBFSEMIESA-N. The full InChI is InChI=1S/C16H18N2O3S3/c19-14(17-6-8-21-9-7-17)4-1-5-18-15(20)13(24-16(18)22)11-12-3-2-10-23-12/h2-3,10-11H,1,4-9H2/b13-11-.
What are the key properties of (5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 382.53 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 1371174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).