(5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one

C18H19N3OS — CID 135440894

IUPAC(5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc[nH]3)S2)cc1
InChIInChI=1S/C18H19N3OS/c1-2-3-5-13-7-9-14(10-8-13)20-18-21-17(22)16(23-18)12-15-6-4-11-19-15/h4,6-12,19H,2-3,5H2,1H3,(H,20,21,22)/b16-12+
InChIKeyTXDKHMQPNZUKOV-FOWTUZBSSA-N
MW325.44 g/mol
LogP4.25
Rot. Bonds5

About (5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one

(5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135440894) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is (5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID135440894
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name(5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc[nH]3)S2)cc1
InChIInChI=1S/C18H19N3OS/c1-2-3-5-13-7-9-14(10-8-13)20-18-21-17(22)16(23-18)12-15-6-4-11-19-15/h4,6-12,19H,2-3,5H2,1H3,(H,20,21,22)/b16-12+
InChIKeyTXDKHMQPNZUKOV-FOWTUZBSSA-N
XLogP4.25
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-butylphenyl)imino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135483142
2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135483163
(5Z)-2-(4-butylphenyl)imino-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135834729
(5Z)-2-(4-butylphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522734
(5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135404496
N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135483112
(5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135507964
(5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 135733038
(5Z)-2-(4-ethylphenyl)imino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522809
(5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 135733034
(5Z)-2-(4-ethylphenyl)imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 135834865
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 135440894) is (5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one is CCCCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc[nH]3)S2)cc1.
What is the InChIKey of (5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is TXDKHMQPNZUKOV-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-2-3-5-13-7-9-14(10-8-13)20-18-21-17(22)16(23-18)12-15-6-4-11-19-15/h4,6-12,19H,2-3,5H2,1H3,(H,20,21,22)/b16-12+.
What are the key properties of (5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?
(5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 325.44 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135440894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).