N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide

C17H12Cl2N2OS — CID 4192618

IUPACN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
SMILESCn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cccc(Cl)c21
InChIInChI=1S/C17H12Cl2N2OS/c1-21-16-13(19)7-4-8-14(16)23-17(21)20-15(22)10-9-11-5-2-3-6-12(11)18/h2-10H,1H3/b10-9?,20-17-
InChIKeyPQEKRLXFUGFBDF-DRZIQOOASA-N
MW363.27 g/mol
LogP4.69
Rot. Bonds2

About N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide

N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 4192618) has the molecular formula C17H12Cl2N2OS and a molecular weight of 363.27 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
PubChem CID4192618
Molecular FormulaC17H12Cl2N2OS
Molecular Weight363.27 g/mol
Exact Mass362.00
IUPAC NameN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
SMILESCn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cccc(Cl)c21
InChIInChI=1S/C17H12Cl2N2OS/c1-21-16-13(19)7-4-8-14(16)23-17(21)20-15(22)10-9-11-5-2-3-6-12(11)18/h2-10H,1H3/b10-9?,20-17-
InChIKeyPQEKRLXFUGFBDF-DRZIQOOASA-N
XLogP4.69
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 54.69
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

(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152448
3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 4655146
(E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 40886645
3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 4051535
(E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40613007
methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204880
methyl 2-[4,5-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942098
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 2104662
3-chloro-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 3324264
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 3450724
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 4071406
2-chloro-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151031

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide (CID 4192618) is N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide is Cn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cccc(Cl)c21.
What is the InChIKey of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is PQEKRLXFUGFBDF-DRZIQOOASA-N. The full InChI is InChI=1S/C17H12Cl2N2OS/c1-21-16-13(19)7-4-8-14(16)23-17(21)20-15(22)10-9-11-5-2-3-6-12(11)18/h2-10H,1H3/b10-9?,20-17-.
What are the key properties of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide?
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 363.27 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 4192618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).