4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine

C21H20ClN3O2S — CID 155569231

IUPAC4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC
InChIInChI=1S/C21H20ClN3O2S/c1-14(4-5-15-6-11-19(26-2)20(12-15)27-3)24-25-21-23-18(13-28-21)16-7-9-17(22)10-8-16/h4-13H,1-3H3,(H,23,25)/b5-4+,24-14+
InChIKeyYVJGHSXCUSFBAS-BAQHSMLZSA-N
MW413.93 g/mol
LogP5.98
Rot. Bonds7

About 4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine (PubChem CID 155569231) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine
PubChem CID155569231
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC
InChIInChI=1S/C21H20ClN3O2S/c1-14(4-5-15-6-11-19(26-2)20(12-15)27-3)24-25-21-23-18(13-28-21)16-7-9-17(22)10-8-16/h4-13H,1-3H3,(H,23,25)/b5-4+,24-14+
InChIKeyYVJGHSXCUSFBAS-BAQHSMLZSA-N
XLogP5.98
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine (CID 155569231) is 4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine is COc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine?
The InChIKey is YVJGHSXCUSFBAS-BAQHSMLZSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-14(4-5-15-6-11-19(26-2)20(12-15)27-3)24-25-21-23-18(13-28-21)16-7-9-17(22)10-8-16/h4-13H,1-3H3,(H,23,25)/b5-4+,24-14+.
What are the key properties of 4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine?
4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine has a molecular weight of 413.93 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 155569231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).