(E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide

C19H12Cl2N2OS — CID 43946118

IUPAC(E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESC#CCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H12Cl2N2OS/c1-2-10-23-18-15(21)11-14(20)12-16(18)25-19(23)22-17(24)9-8-13-6-4-3-5-7-13/h1,3-9,11-12H,10H2/b9-8+,22-19-
InChIKeyZBGXJWMIHBGYIZ-KWVVERJVSA-N
MW387.29 g/mol
LogP4.78
Rot. Bonds3

About (E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide

(E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide (PubChem CID 43946118) has the molecular formula C19H12Cl2N2OS and a molecular weight of 387.29 g/mol. Its IUPAC name is (E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
PubChem CID43946118
Molecular FormulaC19H12Cl2N2OS
Molecular Weight387.29 g/mol
Exact Mass386.00
IUPAC Name(E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESC#CCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H12Cl2N2OS/c1-2-10-23-18-15(21)11-14(20)12-16(18)25-19(23)22-17(24)9-8-13-6-4-3-5-7-13/h1,3-9,11-12H,10H2/b9-8+,22-19-
InChIKeyZBGXJWMIHBGYIZ-KWVVERJVSA-N
XLogP4.78
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 3546243
(E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40886412
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 40885698
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 3458900
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 40885730
(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40885581
ethyl 2-[4,6-dichloro-2-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204147
4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946147
(Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40654884
(E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 43939205
2,5-dichloro-N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946182
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
CID 43946130

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide (CID 43946118) is (E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide is C#CCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of (E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The InChIKey is ZBGXJWMIHBGYIZ-KWVVERJVSA-N. The full InChI is InChI=1S/C19H12Cl2N2OS/c1-2-10-23-18-15(21)11-14(20)12-16(18)25-19(23)22-17(24)9-8-13-6-4-3-5-7-13/h1,3-9,11-12H,10H2/b9-8+,22-19-.
What are the key properties of (E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
(E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide has a molecular weight of 387.29 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide is sourced from PubChem (CID 43946118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).