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

C27H17Cl2N3O2S2 — CID 17315627

IUPAC(E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]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)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C27H17Cl2N3O2S2/c28-18-12-17(13-19(29)15-18)23-10-8-21(34-23)9-11-25(33)32-27(35)30-20-5-3-4-16(14-20)26-31-22-6-1-2-7-24(22)36-26/h1-15H,(H2,30,32,33,35)/b11-9+
InChIKeyNBCQVPKZDGBOJA-PKNBQFBNSA-N
MW550.49 g/mol
LogP8.06
Rot. Bonds5

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

(E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17315627) has the molecular formula C27H17Cl2N3O2S2 and a molecular weight of 550.49 g/mol. Its IUPAC name is (E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17315627
Molecular FormulaC27H17Cl2N3O2S2
Molecular Weight550.49 g/mol
Exact Mass549.01
IUPAC Name(E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]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)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C27H17Cl2N3O2S2/c28-18-12-17(13-19(29)15-18)23-10-8-21(34-23)9-11-25(33)32-27(35)30-20-5-3-4-16(14-20)26-31-22-6-1-2-7-24(22)36-26/h1-15H,(H2,30,32,33,35)/b11-9+
InChIKeyNBCQVPKZDGBOJA-PKNBQFBNSA-N
XLogP8.06
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 58.06
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-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 137066820
(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
(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)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17114339
(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)-N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316291
(E)-N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336319
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
CID 17315674
N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315804
(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
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17315627) is (E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]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)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]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)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of (E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is NBCQVPKZDGBOJA-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H17Cl2N3O2S2/c28-18-12-17(13-19(29)15-18)23-10-8-21(34-23)9-11-25(33)32-27(35)30-20-5-3-4-16(14-20)26-31-22-6-1-2-7-24(22)36-26/h1-15H,(H2,30,32,33,35)/b11-9+.
What are the key properties of (E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 550.49 g/mol, XLogP of 8.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17315627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).