N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide

C19H15Cl3N4OS2 — CID 90934902

IUPACN-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(NC(=S)Nc1nc2ccccc2s1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H15Cl3N4OS2/c20-19(21,22)16(24-15(27)11-10-12-6-2-1-3-7-12)25-17(28)26-18-23-13-8-4-5-9-14(13)29-18/h1-11,16H,(H,24,27)(H2,23,25,26,28)
InChIKeyKUXXAFRNEVROEG-UHFFFAOYSA-N
MW485.85 g/mol
LogP5.11
Rot. Bonds5

About N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide

N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide (PubChem CID 90934902) has the molecular formula C19H15Cl3N4OS2 and a molecular weight of 485.85 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
PubChem CID90934902
Molecular FormulaC19H15Cl3N4OS2
Molecular Weight485.85 g/mol
Exact Mass483.98
IUPAC NameN-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(NC(=S)Nc1nc2ccccc2s1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H15Cl3N4OS2/c20-19(21,22)16(24-15(27)11-10-12-6-2-1-3-7-12)25-17(28)26-18-23-13-8-4-5-9-14(13)29-18/h1-11,16H,(H,24,27)(H2,23,25,26,28)
InChIKeyKUXXAFRNEVROEG-UHFFFAOYSA-N
XLogP5.11
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.85
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide
CID 178128161
(E)-N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 1343973
4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2829977
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 91234459
3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 3700434
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2252534
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 6139563
(Z)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2133230
3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2829965
(E)-3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 115342690
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 960157

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide (CID 90934902) is N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NC(NC(=S)Nc1nc2ccccc2s1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The InChIKey is KUXXAFRNEVROEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N4OS2/c20-19(21,22)16(24-15(27)11-10-12-6-2-1-3-7-12)25-17(28)26-18-23-13-8-4-5-9-14(13)29-18/h1-11,16H,(H,24,27)(H2,23,25,26,28).
What are the key properties of N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide has a molecular weight of 485.85 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 90934902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).