(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide

C19H18N2OS — CID 97456571

IUPAC(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide
SMILESC[C@H](CNC(=O)/C=C\c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C19H18N2OS/c1-14(19-21-16-9-5-6-10-17(16)23-19)13-20-18(22)12-11-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,20,22)/b12-11-/t14-/m1/s1
InChIKeyNBCWXYRRTPPVPO-XMXAVACDSA-N
MW322.43 g/mol
LogP4.23
Rot. Bonds5

About (Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide

(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide (PubChem CID 97456571) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is (Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide
PubChem CID97456571
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide
SMILESC[C@H](CNC(=O)/C=C\c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C19H18N2OS/c1-14(19-21-16-9-5-6-10-17(16)23-19)13-20-18(22)12-11-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,20,22)/b12-11-/t14-/m1/s1
InChIKeyNBCWXYRRTPPVPO-XMXAVACDSA-N
XLogP4.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.23
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)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide
CID 86858241
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
CID 86858216
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9393295
(E)-N-(2-aminopropyl)-3-phenylprop-2-enamide
CID 63733129
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 97235757
N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide
CID 86858161
(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 97359697
(1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 97019867
(1R)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 97019865
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 49312578

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide (CID 97456571) is (Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide is C[C@H](CNC(=O)/C=C\c1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide?
The InChIKey is NBCWXYRRTPPVPO-XMXAVACDSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-14(19-21-16-9-5-6-10-17(16)23-19)13-20-18(22)12-11-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,20,22)/b12-11-/t14-/m1/s1.
What are the key properties of (Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide?
(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide has a molecular weight of 322.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 97456571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).