N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide

C20H14Cl3N3OS — CID 18879602

IUPACN-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
SMILESO=C(NC(Nc1nc2ccccc2s1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C20H14Cl3N3OS/c21-20(22,23)18(26-19-24-15-10-3-4-11-16(15)28-19)25-17(27)14-9-5-7-12-6-1-2-8-13(12)14/h1-11,18H,(H,24,26)(H,25,27)
InChIKeyDSOIRSFEPZXRSW-UHFFFAOYSA-N
MW450.78 g/mol
LogP5.99
Rot. Bonds4

About N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide

N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide (PubChem CID 18879602) has the molecular formula C20H14Cl3N3OS and a molecular weight of 450.78 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
PubChem CID18879602
Molecular FormulaC20H14Cl3N3OS
Molecular Weight450.78 g/mol
Exact Mass448.99
IUPAC NameN-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
SMILESO=C(NC(Nc1nc2ccccc2s1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C20H14Cl3N3OS/c21-20(22,23)18(26-19-24-15-10-3-4-11-16(15)28-19)25-17(27)14-9-5-7-12-6-1-2-8-13(12)14/h1-11,18H,(H,24,26)(H,25,27)
InChIKeyDSOIRSFEPZXRSW-UHFFFAOYSA-N
XLogP5.99
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.78
LogP ≤ 55.99
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(1,3-benzothiazol-2-ylcarbamothioyl)naphthalene-1-carboxamide
CID 3442954
(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol
CID 779271
N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide
CID 1159798
N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 2081100
N-(2-hydrazinyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 91680673
N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
CID 3968266
butyl 4-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]benzoate
CID 3103402
pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 6971837
N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 4502392
N-(2-amino-1-phenylethyl)naphthalene-1-carboxamide
CID 10424319
N-[4-[2-(naphthalene-1-carbonylamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 5066416
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 3328242

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide (CID 18879602) is N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide is O=C(NC(Nc1nc2ccccc2s1)C(Cl)(Cl)Cl)c1cccc2ccccc12.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide?
The InChIKey is DSOIRSFEPZXRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3N3OS/c21-20(22,23)18(26-19-24-15-10-3-4-11-16(15)28-19)25-17(27)14-9-5-7-12-6-1-2-8-13(12)14/h1-11,18H,(H,24,26)(H,25,27).
What are the key properties of N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide?
N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide has a molecular weight of 450.78 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 18879602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).