(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C17H10Cl2N2OS — CID 9212327

IUPAC(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)n1
InChIInChI=1S/C17H10Cl2N2OS/c1-10-9-23-17(21-10)12(8-20)6-13-3-5-16(22-13)11-2-4-14(18)15(19)7-11/h2-7,9H,1H3/b12-6+
InChIKeyQSKUXSQWNMUCIY-WUXMJOGZSA-N
MW361.25 g/mol
LogP6.08
Rot. Bonds3

About (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 9212327) has the molecular formula C17H10Cl2N2OS and a molecular weight of 361.25 g/mol. Its IUPAC name is (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID9212327
Molecular FormulaC17H10Cl2N2OS
Molecular Weight361.25 g/mol
Exact Mass359.99
IUPAC Name(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)n1
InChIInChI=1S/C17H10Cl2N2OS/c1-10-9-23-17(21-10)12(8-20)6-13-3-5-16(22-13)11-2-4-14(18)15(19)7-11/h2-7,9H,1H3/b12-6+
InChIKeyQSKUXSQWNMUCIY-WUXMJOGZSA-N
XLogP6.08
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.25
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9212272
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6199264
(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 6196944
3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3444689
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6029110
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800300
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18231308
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126374267
(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886032
(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile
CID 7172716
3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4736357

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 9212327) is (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)n1.
What is the InChIKey of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is QSKUXSQWNMUCIY-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H10Cl2N2OS/c1-10-9-23-17(21-10)12(8-20)6-13-3-5-16(22-13)11-2-4-14(18)15(19)7-11/h2-7,9H,1H3/b12-6+.
What are the key properties of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 361.25 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 9212327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).