(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H20ClNO3S2 — CID 126346625

IUPAC(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(Cl)c(OCC)c(OCC)c2)SC1=S
InChIInChI=1S/C17H20ClNO3S2/c1-4-7-19-16(20)14(24-17(19)23)10-11-8-12(18)15(22-6-3)13(9-11)21-5-2/h8-10H,4-7H2,1-3H3/b14-10-
InChIKeyYAFTYJRBBCJDTL-UVTDQMKNSA-N
MW385.94 g/mol
LogP4.75
Rot. Bonds7

About (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126346625) has the molecular formula C17H20ClNO3S2 and a molecular weight of 385.94 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126346625
Molecular FormulaC17H20ClNO3S2
Molecular Weight385.94 g/mol
Exact Mass385.06
IUPAC Name(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(Cl)c(OCC)c(OCC)c2)SC1=S
InChIInChI=1S/C17H20ClNO3S2/c1-4-7-19-16(20)14(24-17(19)23)10-11-8-12(18)15(22-6-3)13(9-11)21-5-2/h8-10H,4-7H2,1-3H3/b14-10-
InChIKeyYAFTYJRBBCJDTL-UVTDQMKNSA-N
XLogP4.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356461
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124553476
2-[2-chloro-6-ethoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126263756
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350065
(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336034
[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2296946
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349514
methyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126352425
(5Z)-5-[[3-chloro-4-[3-(2,3-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92955534
5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4598572
2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126258999
(5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2189734

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126346625) is (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(Cl)c(OCC)c(OCC)c2)SC1=S.
What is the InChIKey of (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YAFTYJRBBCJDTL-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H20ClNO3S2/c1-4-7-19-16(20)14(24-17(19)23)10-11-8-12(18)15(22-6-3)13(9-11)21-5-2/h8-10H,4-7H2,1-3H3/b14-10-.
What are the key properties of (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.94 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126346625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).