(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide

C24H16Cl2N2O3S — CID 6112594

IUPAC(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc2cc(O)ccc12
InChIInChI=1S/C24H16Cl2N2O3S/c25-15-4-8-19(20(26)13-15)22-10-6-17(31-22)7-11-23(30)28-24(32)27-21-3-1-2-14-12-16(29)5-9-18(14)21/h1-13,29H,(H2,27,28,30,32)/b11-7+
InChIKeyLSOMQCMNAWAGCQ-YRNVUSSQSA-N
MW483.38 g/mol
LogP6.64
Rot. Bonds4

About (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide (PubChem CID 6112594) has the molecular formula C24H16Cl2N2O3S and a molecular weight of 483.38 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
PubChem CID6112594
Molecular FormulaC24H16Cl2N2O3S
Molecular Weight483.38 g/mol
Exact Mass482.03
IUPAC Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc2cc(O)ccc12
InChIInChI=1S/C24H16Cl2N2O3S/c25-15-4-8-19(20(26)13-15)22-10-6-17(31-22)7-11-23(30)28-24(32)27-21-3-1-2-14-12-16(29)5-9-18(14)21/h1-13,29H,(H2,27,28,30,32)/b11-7+
InChIKeyLSOMQCMNAWAGCQ-YRNVUSSQSA-N
XLogP6.64
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.38
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17113915
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17103641
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17317013
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
CID 17315052
(E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317204
2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17315074
2-chloro-5-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17113954
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
CID 22782307
(E)-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 6152566
N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3933108
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 3996402
(E)-N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316291

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide (CID 6112594) is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc2cc(O)ccc12.
What is the InChIKey of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide?
The InChIKey is LSOMQCMNAWAGCQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H16Cl2N2O3S/c25-15-4-8-19(20(26)13-15)22-10-6-17(31-22)7-11-23(30)28-24(32)27-21-3-1-2-14-12-16(29)5-9-18(14)21/h1-13,29H,(H2,27,28,30,32)/b11-7+.
What are the key properties of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide?
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide has a molecular weight of 483.38 g/mol, XLogP of 6.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6112594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).