(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

C15H11ClN2OS2 — CID 7152448

IUPAC(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cccc(Cl)c21
InChIInChI=1S/C15H11ClN2OS2/c1-18-14-11(16)5-2-6-12(14)21-15(18)17-13(19)8-7-10-4-3-9-20-10/h2-9H,1H3/b8-7+,17-15-
InChIKeyYAVPOTARGNYQDP-WQAVRPGKSA-N
MW334.85 g/mol
LogP4.10
Rot. Bonds2

About (E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (PubChem CID 7152448) has the molecular formula C15H11ClN2OS2 and a molecular weight of 334.85 g/mol. Its IUPAC name is (E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
PubChem CID7152448
Molecular FormulaC15H11ClN2OS2
Molecular Weight334.85 g/mol
Exact Mass334.00
IUPAC Name(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cccc(Cl)c21
InChIInChI=1S/C15H11ClN2OS2/c1-18-14-11(16)5-2-6-12(14)21-15(18)17-13(19)8-7-10-4-3-9-20-10/h2-9H,1H3/b8-7+,17-15-
InChIKeyYAVPOTARGNYQDP-WQAVRPGKSA-N
XLogP4.10
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4157826
ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 78706665
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4670195
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 5212529
N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 71962566
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78704990
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78453972
(E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40613007
(E)-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152752
ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate
CID 7120762
(E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40996770

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (CID 7152448) is (E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is Cn1/c(=N/C(=O)/C=C/c2cccs2)sc2cccc(Cl)c21.
What is the InChIKey of (E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is YAVPOTARGNYQDP-WQAVRPGKSA-N. The full InChI is InChI=1S/C15H11ClN2OS2/c1-18-14-11(16)5-2-6-12(14)21-15(18)17-13(19)8-7-10-4-3-9-20-10/h2-9H,1H3/b8-7+,17-15-.
What are the key properties of (E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 334.85 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 7152448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).