(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

C21H21N3O4S — CID 51865184

IUPAC(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C21H21N3O4S/c1-13(22-19(25)11-6-14-4-7-15(27-2)8-5-14)20(26)24-21-23-17-10-9-16(28-3)12-18(17)29-21/h4-13H,1-3H3,(H,22,25)(H,23,24,26)/b11-6+/t13-/m0/s1
InChIKeyCREOCENTTNVRIA-VKUYVZBCSA-N
MW411.48 g/mol
LogP3.47
Rot. Bonds7

About (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (PubChem CID 51865184) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
PubChem CID51865184
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C21H21N3O4S/c1-13(22-19(25)11-6-14-4-7-15(27-2)8-5-14)20(26)24-21-23-17-10-9-16(28-3)12-18(17)29-21/h4-13H,1-3H3,(H,22,25)(H,23,24,26)/b11-6+/t13-/m0/s1
InChIKeyCREOCENTTNVRIA-VKUYVZBCSA-N
XLogP3.47
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 46605047
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
(2S)-2-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylpentanamide
CID 61173509
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-(3-hydroxyphenyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 78783119
N-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161656
2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide
CID 43328820
N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 8582396

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (CID 51865184) is (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)Nc2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The InChIKey is CREOCENTTNVRIA-VKUYVZBCSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13(22-19(25)11-6-14-4-7-15(27-2)8-5-14)20(26)24-21-23-17-10-9-16(28-3)12-18(17)29-21/h4-13H,1-3H3,(H,22,25)(H,23,24,26)/b11-6+/t13-/m0/s1.
What are the key properties of (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide has a molecular weight of 411.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 51865184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).