(2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one

C22H21NOS — CID 58659765

IUPAC(2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one
SMILESCCCCN1C(c2ccccc2)=CS/C1=C1/Cc2ccccc2C1=O
InChIInChI=1S/C22H21NOS/c1-2-3-13-23-20(16-9-5-4-6-10-16)15-25-22(23)19-14-17-11-7-8-12-18(17)21(19)24/h4-12,15H,2-3,13-14H2,1H3/b22-19-
InChIKeyPEHMNFGRXQZELA-QOCHGBHMSA-N
MW347.48 g/mol
LogP5.48
Rot. Bonds4

About (2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one

(2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one (PubChem CID 58659765) has the molecular formula C22H21NOS and a molecular weight of 347.48 g/mol. Its IUPAC name is (2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one
PubChem CID58659765
Molecular FormulaC22H21NOS
Molecular Weight347.48 g/mol
Exact Mass347.13
IUPAC Name(2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one
SMILESCCCCN1C(c2ccccc2)=CS/C1=C1/Cc2ccccc2C1=O
InChIInChI=1S/C22H21NOS/c1-2-3-13-23-20(16-9-5-4-6-10-16)15-25-22(23)19-14-17-11-7-8-12-18(17)21(19)24/h4-12,15H,2-3,13-14H2,1H3/b22-19-
InChIKeyPEHMNFGRXQZELA-QOCHGBHMSA-N
XLogP5.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one?
The IUPAC name of (2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one (CID 58659765) is (2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one?
The canonical SMILES for (2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one is CCCCN1C(c2ccccc2)=CS/C1=C1/Cc2ccccc2C1=O.
What is the InChIKey of (2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one?
The InChIKey is PEHMNFGRXQZELA-QOCHGBHMSA-N. The full InChI is InChI=1S/C22H21NOS/c1-2-3-13-23-20(16-9-5-4-6-10-16)15-25-22(23)19-14-17-11-7-8-12-18(17)21(19)24/h4-12,15H,2-3,13-14H2,1H3/b22-19-.
What are the key properties of (2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one?
(2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one has a molecular weight of 347.48 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one is sourced from PubChem (CID 58659765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).