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

C27H17Cl3N4O2S — CID 17316366

IUPAC(E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]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(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C27H17Cl3N4O2S/c28-16-11-15(12-17(29)13-16)24-9-6-19(36-24)7-10-25(35)34-27(37)31-18-5-8-21(30)20(14-18)26-32-22-3-1-2-4-23(22)33-26/h1-14H,(H,32,33)(H2,31,34,35,37)/b10-7+
InChIKeyCTPZWBGALRTVDO-JXMROGBWSA-N
MW567.89 g/mol
LogP7.98
Rot. Bonds5

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

(E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17316366) has the molecular formula C27H17Cl3N4O2S and a molecular weight of 567.89 g/mol. Its IUPAC name is (E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17316366
Molecular FormulaC27H17Cl3N4O2S
Molecular Weight567.89 g/mol
Exact Mass566.01
IUPAC Name(E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]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(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C27H17Cl3N4O2S/c28-16-11-15(12-17(29)13-16)24-9-6-19(36-24)7-10-25(35)34-27(37)31-18-5-8-21(30)20(14-18)26-32-22-3-1-2-4-23(22)33-26/h1-14H,(H,32,33)(H2,31,34,35,37)/b10-7+
InChIKeyCTPZWBGALRTVDO-JXMROGBWSA-N
XLogP7.98
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.89
LogP ≤ 57.98
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

N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3914568
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 5151928
(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)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
CID 17315674
(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)-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-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315618
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17114339
(E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17116712
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17316366) is (E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]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(Cl)c(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of (E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is CTPZWBGALRTVDO-JXMROGBWSA-N. The full InChI is InChI=1S/C27H17Cl3N4O2S/c28-16-11-15(12-17(29)13-16)24-9-6-19(36-24)7-10-25(35)34-27(37)31-18-5-8-21(30)20(14-18)26-32-22-3-1-2-4-23(22)33-26/h1-14H,(H,32,33)(H2,31,34,35,37)/b10-7+.
What are the key properties of (E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 567.89 g/mol, XLogP of 7.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17316366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).