4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid

C24H30N2O4S3 — CID 10143112

IUPAC4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid
SMILESCCCCN1C(=O)/C(=C\CC/C=C2/C=CN(CCCCS(=O)(=O)O)c3ccccc32)SC1=S
InChIInChI=1S/C24H30N2O4S3/c1-2-3-16-26-23(27)22(32-24(26)31)13-7-4-10-19-14-17-25(15-8-9-18-33(28,29)30)21-12-6-5-11-20(19)21/h5-6,10-14,17H,2-4,7-9,15-16,18H2,1H3,(H,28,29,30)/b19-10-,22-13+
InChIKeyWCCKTNQHZSJJTI-BQWVOYBUSA-N
MW506.72 g/mol
LogP5.40
Rot. Bonds11

About 4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid

4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid (PubChem CID 10143112) has the molecular formula C24H30N2O4S3 and a molecular weight of 506.72 g/mol. Its IUPAC name is 4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid
PubChem CID10143112
Molecular FormulaC24H30N2O4S3
Molecular Weight506.72 g/mol
Exact Mass506.14
IUPAC Name4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid
SMILESCCCCN1C(=O)/C(=C\CC/C=C2/C=CN(CCCCS(=O)(=O)O)c3ccccc32)SC1=S
InChIInChI=1S/C24H30N2O4S3/c1-2-3-16-26-23(27)22(32-24(26)31)13-7-4-10-19-14-17-25(15-8-9-18-33(28,29)30)21-12-6-5-11-20(19)21/h5-6,10-14,17H,2-4,7-9,15-16,18H2,1H3,(H,28,29,30)/b19-10-,22-13+
InChIKeyWCCKTNQHZSJJTI-BQWVOYBUSA-N
XLogP5.40
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 55.40
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259718
3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid
CID 6443846
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630
4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid
CID 18799331
4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 100982111
acetic acid;2-[(5Z)-5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 45047426
(5E)-3-butyl-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471045
N-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide
CID 5187139
2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid
CID 59886039
5-(1-methyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3778809
2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid
CID 57060698
(5Z)-3-butyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188149

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid (CID 10143112) is 4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid is CCCCN1C(=O)/C(=C\CC/C=C2/C=CN(CCCCS(=O)(=O)O)c3ccccc32)SC1=S.
What is the InChIKey of 4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid?
The InChIKey is WCCKTNQHZSJJTI-BQWVOYBUSA-N. The full InChI is InChI=1S/C24H30N2O4S3/c1-2-3-16-26-23(27)22(32-24(26)31)13-7-4-10-19-14-17-25(15-8-9-18-33(28,29)30)21-12-6-5-11-20(19)21/h5-6,10-14,17H,2-4,7-9,15-16,18H2,1H3,(H,28,29,30)/b19-10-,22-13+.
What are the key properties of 4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid?
4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid has a molecular weight of 506.72 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 10143112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).