(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide

C16H11ClN2OS — CID 7733875

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H11ClN2OS/c17-11-4-3-5-12(10-11)18-15(20)8-9-16-19-13-6-1-2-7-14(13)21-16/h1-10H,(H,18,20)/b9-8+
InChIKeyFNJJCHDGDPDLSU-CMDGGOBGSA-N
MW314.80 g/mol
LogP4.60
Rot. Bonds3

About (E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide (PubChem CID 7733875) has the molecular formula C16H11ClN2OS and a molecular weight of 314.80 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
PubChem CID7733875
Molecular FormulaC16H11ClN2OS
Molecular Weight314.80 g/mol
Exact Mass314.03
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H11ClN2OS/c17-11-4-3-5-12(10-11)18-15(20)8-9-16-19-13-6-1-2-7-14(13)21-16/h1-10H,(H,18,20)/b9-8+
InChIKeyFNJJCHDGDPDLSU-CMDGGOBGSA-N
XLogP4.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 55363488
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]prop-2-enamide
CID 75375301
4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid
CID 67865819
(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
CID 55784269
(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 7740999
(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7732271
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4805924
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide
CID 55888506
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
(E)-N-(3-chlorophenyl)-3-quinoxalin-2-ylprop-2-enamide
CID 26086334
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide
CID 78885200

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide (CID 7733875) is (E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)Nc1cccc(Cl)c1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide?
The InChIKey is FNJJCHDGDPDLSU-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H11ClN2OS/c17-11-4-3-5-12(10-11)18-15(20)8-9-16-19-13-6-1-2-7-14(13)21-16/h1-10H,(H,18,20)/b9-8+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide has a molecular weight of 314.80 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 7733875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).