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

C27H15Cl4N3O2S2 — CID 17315791

IUPAC(E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl
InChIInChI=1S/C27H15Cl4N3O2S2/c28-15-9-14(10-16(29)11-15)23-7-5-17(36-23)6-8-25(35)34-27(37)33-22-12-18(19(30)13-20(22)31)26-32-21-3-1-2-4-24(21)38-26/h1-13H,(H2,33,34,35,37)/b8-6+
InChIKeyGORUWHQASOSZHL-SOFGYWHQSA-N
MW619.38 g/mol
LogP9.36
Rot. Bonds5

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

(E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17315791) has the molecular formula C27H15Cl4N3O2S2 and a molecular weight of 619.38 g/mol. Its IUPAC name is (E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17315791
Molecular FormulaC27H15Cl4N3O2S2
Molecular Weight619.38 g/mol
Exact Mass616.94
IUPAC Name(E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl
InChIInChI=1S/C27H15Cl4N3O2S2/c28-15-9-14(10-16(29)11-15)23-7-5-17(36-23)6-8-25(35)34-27(37)33-22-12-18(19(30)13-20(22)31)26-32-21-3-1-2-4-24(21)38-26/h1-13H,(H2,33,34,35,37)/b8-6+
InChIKeyGORUWHQASOSZHL-SOFGYWHQSA-N
XLogP9.36
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.38
LogP ≤ 59.36
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 137066820
(E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315627
(E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17316155
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3673268
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3967066
(E)-N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316291
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 3965366
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17114348
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17115063
(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17116589

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17315791) is (E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl.
What is the InChIKey of (E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is GORUWHQASOSZHL-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H15Cl4N3O2S2/c28-15-9-14(10-16(29)11-15)23-7-5-17(36-23)6-8-25(35)34-27(37)33-22-12-18(19(30)13-20(22)31)26-32-21-3-1-2-4-24(21)38-26/h1-13H,(H2,33,34,35,37)/b8-6+.
What are the key properties of (E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 619.38 g/mol, XLogP of 9.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17315791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).