3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide

C18H15ClN2OS — CID 4655146

IUPAC3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)C=Cc1ccccc1Cl)n2C
InChIInChI=1S/C18H15ClN2OS/c1-12-7-9-15-16(11-12)23-18(21(15)2)20-17(22)10-8-13-5-3-4-6-14(13)19/h3-11H,1-2H3/b10-8?,20-18-
InChIKeyMBXOKGHALXSDSY-IBXYZHQYSA-N
MW342.85 g/mol
LogP4.34
Rot. Bonds2

About 3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide

3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide (PubChem CID 4655146) has the molecular formula C18H15ClN2OS and a molecular weight of 342.85 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
PubChem CID4655146
Molecular FormulaC18H15ClN2OS
Molecular Weight342.85 g/mol
Exact Mass342.06
IUPAC Name3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)C=Cc1ccccc1Cl)n2C
InChIInChI=1S/C18H15ClN2OS/c1-12-7-9-15-16(11-12)23-18(21(15)2)20-17(22)10-8-13-5-3-4-6-14(13)19/h3-11H,1-2H3/b10-8?,20-18-
InChIKeyMBXOKGHALXSDSY-IBXYZHQYSA-N
XLogP4.34
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 4192618
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 3450724
(E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide
CID 40999116
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 4071406
3-(2-chlorophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909076
3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 3293378
3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 74748209
(E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 30680558
ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 4078632
ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40903168
3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4199690
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 3639525

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide (CID 4655146) is 3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide is Cc1ccc2c(c1)s/c(=N\C(=O)C=Cc1ccccc1Cl)n2C.
What is the InChIKey of 3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The InChIKey is MBXOKGHALXSDSY-IBXYZHQYSA-N. The full InChI is InChI=1S/C18H15ClN2OS/c1-12-7-9-15-16(11-12)23-18(21(15)2)20-17(22)10-8-13-5-3-4-6-14(13)19/h3-11H,1-2H3/b10-8?,20-18-.
What are the key properties of 3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide has a molecular weight of 342.85 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide is sourced from PubChem (CID 4655146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).