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

C27H17Cl2N3O3S2 — CID 137066820

IUPAC(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]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)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C27H17Cl2N3O3S2/c28-16-11-15(12-17(29)13-16)23-9-6-19(35-23)7-10-25(34)32-27(36)30-18-5-8-22(33)20(14-18)26-31-21-3-1-2-4-24(21)37-26/h1-14,33H,(H2,30,32,34,36)/b10-7+
InChIKeyCKFXDLYADLINLZ-JXMROGBWSA-N
MW566.49 g/mol
LogP7.76
Rot. Bonds5

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

(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 137066820) has the molecular formula C27H17Cl2N3O3S2 and a molecular weight of 566.49 g/mol. Its IUPAC name is (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID137066820
Molecular FormulaC27H17Cl2N3O3S2
Molecular Weight566.49 g/mol
Exact Mass565.01
IUPAC Name(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]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)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C27H17Cl2N3O3S2/c28-16-11-15(12-17(29)13-16)23-9-6-19(35-23)7-10-25(34)32-27(36)30-18-5-8-22(33)20(14-18)26-31-21-3-1-2-4-24(21)37-26/h1-14,33H,(H2,30,32,34,36)/b10-7+
InChIKeyCKFXDLYADLINLZ-JXMROGBWSA-N
XLogP7.76
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.49
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315791
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1280303
(E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17316155
(E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316366
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316670
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 17316598
2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17114395
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
CID 17315674
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2880521
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17115063
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17114348

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 137066820) is (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]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)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is CKFXDLYADLINLZ-JXMROGBWSA-N. The full InChI is InChI=1S/C27H17Cl2N3O3S2/c28-16-11-15(12-17(29)13-16)23-9-6-19(35-23)7-10-25(34)32-27(36)30-18-5-8-22(33)20(14-18)26-31-21-3-1-2-4-24(21)37-26/h1-14,33H,(H2,30,32,34,36)/b10-7+.
What are the key properties of (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 566.49 g/mol, XLogP of 7.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 137066820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).