2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile

C30H33ClN4O2S — CID 43833646

IUPAC2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=c2/sc(=C(C#N)C#N)nc2-c2ccc(OCC(O)CCl)cc2)cc1
InChIInChI=1S/C30H33ClN4O2S/c1-3-5-15-35(16-6-4-2)25-11-7-22(8-12-25)17-28-29(34-30(38-28)24(19-32)20-33)23-9-13-27(14-10-23)37-21-26(36)18-31/h7-14,17,26,36H,3-6,15-16,18,21H2,1-2H3/b28-17+
InChIKeyFWIPUONHRQPAGE-OGLMXYFKSA-N
MW549.14 g/mol
LogP5.22
Rot. Bonds13

About 2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile

2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile (PubChem CID 43833646) has the molecular formula C30H33ClN4O2S and a molecular weight of 549.14 g/mol. Its IUPAC name is 2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile
PubChem CID43833646
Molecular FormulaC30H33ClN4O2S
Molecular Weight549.14 g/mol
Exact Mass548.20
IUPAC Name2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=c2/sc(=C(C#N)C#N)nc2-c2ccc(OCC(O)CCl)cc2)cc1
InChIInChI=1S/C30H33ClN4O2S/c1-3-5-15-35(16-6-4-2)25-11-7-22(8-12-25)17-28-29(34-30(38-28)24(19-32)20-33)23-9-13-27(14-10-23)37-21-26(36)18-31/h7-14,17,26,36H,3-6,15-16,18,21H2,1-2H3/b28-17+
InChIKeyFWIPUONHRQPAGE-OGLMXYFKSA-N
XLogP5.22
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.14
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile (CID 43833646) is 2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(/C=c2/sc(=C(C#N)C#N)nc2-c2ccc(OCC(O)CCl)cc2)cc1.
What is the InChIKey of 2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile?
The InChIKey is FWIPUONHRQPAGE-OGLMXYFKSA-N. The full InChI is InChI=1S/C30H33ClN4O2S/c1-3-5-15-35(16-6-4-2)25-11-7-22(8-12-25)17-28-29(34-30(38-28)24(19-32)20-33)23-9-13-27(14-10-23)37-21-26(36)18-31/h7-14,17,26,36H,3-6,15-16,18,21H2,1-2H3/b28-17+.
What are the key properties of 2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile?
2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile has a molecular weight of 549.14 g/mol, XLogP of 5.22, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile is sourced from PubChem (CID 43833646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).