(E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide

C18H16N2OS — CID 40613007

IUPAC(E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESCc1cccc2s/c(=N\C(=O)/C=C/c3ccccc3)n(C)c12
InChIInChI=1S/C18H16N2OS/c1-13-7-6-10-15-17(13)20(2)18(22-15)19-16(21)12-11-14-8-4-3-5-9-14/h3-12H,1-2H3/b12-11+,19-18-
InChIKeyJKQQFBNQWXFZOO-VHLPMZHRSA-N
MW308.41 g/mol
LogP3.69
Rot. Bonds2

About (E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide

(E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide (PubChem CID 40613007) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is (E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
PubChem CID40613007
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name(E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESCc1cccc2s/c(=N\C(=O)/C=C/c3ccccc3)n(C)c12
InChIInChI=1S/C18H16N2OS/c1-13-7-6-10-15-17(13)20(2)18(22-15)19-16(21)12-11-14-8-4-3-5-9-14/h3-12H,1-2H3/b12-11+,19-18-
InChIKeyJKQQFBNQWXFZOO-VHLPMZHRSA-N
XLogP3.69
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.69
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

N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5224044
(Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40885580
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 4192618
(Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 42388131
(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152448
(E)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 41202555
methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40612351
(E)-N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 41202952
(E)-N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40607275
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74744558
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78453972
(E)-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 2329553

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide (CID 40613007) is (E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide is Cc1cccc2s/c(=N\C(=O)/C=C/c3ccccc3)n(C)c12.
What is the InChIKey of (E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The InChIKey is JKQQFBNQWXFZOO-VHLPMZHRSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-13-7-6-10-15-17(13)20(2)18(22-15)19-16(21)12-11-14-8-4-3-5-9-14/h3-12H,1-2H3/b12-11+,19-18-.
What are the key properties of (E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
(E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide has a molecular weight of 308.41 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide is sourced from PubChem (CID 40613007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).