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

C21H11Cl4N3O2S2 — CID 17316551

IUPAC(E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C21H11Cl4N3O2S2/c22-10-1-4-12(14(24)9-10)15-6-2-11(30-15)3-8-17(29)26-20(31)28-21-27-19-16(32-21)7-5-13(23)18(19)25/h1-9H,(H2,26,27,28,29,31)/b8-3+
InChIKeyVPKAJYUIWUSNQG-FPYGCLRLSA-N
MW543.28 g/mol
LogP7.70
Rot. Bonds4

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

(E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17316551) has the molecular formula C21H11Cl4N3O2S2 and a molecular weight of 543.28 g/mol. Its IUPAC name is (E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17316551
Molecular FormulaC21H11Cl4N3O2S2
Molecular Weight543.28 g/mol
Exact Mass540.90
IUPAC Name(E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C21H11Cl4N3O2S2/c22-10-1-4-12(14(24)9-10)15-6-2-11(30-15)3-8-17(29)26-20(31)28-21-27-19-16(32-21)7-5-13(23)18(19)25/h1-9H,(H2,26,27,28,29,31)/b8-3+
InChIKeyVPKAJYUIWUSNQG-FPYGCLRLSA-N
XLogP7.70
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.28
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316560
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17113915
(E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17117031
2-chloro-5-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17113954
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 4038292
2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17315074
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17317013
(E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317204
(E)-N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316291
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
CID 22779611
(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-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamothioyl]prop-2-enamide
CID 17113950

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17316551) is (E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1.
What is the InChIKey of (E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is VPKAJYUIWUSNQG-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H11Cl4N3O2S2/c22-10-1-4-12(14(24)9-10)15-6-2-11(30-15)3-8-17(29)26-20(31)28-21-27-19-16(32-21)7-5-13(23)18(19)25/h1-9H,(H2,26,27,28,29,31)/b8-3+.
What are the key properties of (E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 543.28 g/mol, XLogP of 7.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17316551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).