N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide

C16H10Cl2N2OS — CID 732578

IUPACN-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1c(Cl)cccc1Cl)Nc1nc2ccccc2s1
InChIInChI=1S/C16H10Cl2N2OS/c17-11-4-3-5-12(18)10(11)8-9-15(21)20-16-19-13-6-1-2-7-14(13)22-16/h1-9H,(H,19,20,21)
InChIKeyBBUNIHIQDODVQY-UHFFFAOYSA-N
MW349.24 g/mol
LogP5.26
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide

N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide (PubChem CID 732578) has the molecular formula C16H10Cl2N2OS and a molecular weight of 349.24 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
PubChem CID732578
Molecular FormulaC16H10Cl2N2OS
Molecular Weight349.24 g/mol
Exact Mass347.99
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1c(Cl)cccc1Cl)Nc1nc2ccccc2s1
InChIInChI=1S/C16H10Cl2N2OS/c17-11-4-3-5-12(18)10(11)8-9-15(21)20-16-19-13-6-1-2-7-14(13)22-16/h1-9H,(H,19,20,21)
InChIKeyBBUNIHIQDODVQY-UHFFFAOYSA-N
XLogP5.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.24
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(1,3-benzothiazol-2-yl)-3-naphthalen-1-ylprop-2-enamide
CID 92898547
(E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide
CID 75390828
3-(2,6-dichlorophenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 897437
(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863115
(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
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 6139563
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4113800
methyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6016952
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
(E)-N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 1343973

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide (CID 732578) is N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide is O=C(C=Cc1c(Cl)cccc1Cl)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide?
The InChIKey is BBUNIHIQDODVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2OS/c17-11-4-3-5-12(18)10(11)8-9-15(21)20-16-19-13-6-1-2-7-14(13)22-16/h1-9H,(H,19,20,21).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide?
N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide has a molecular weight of 349.24 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 732578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).