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

C20H18ClN3O3S — CID 8582396

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-27-15-6-2-13(3-7-15)4-9-18(25)22-11-10-19(26)24-20-23-16-8-5-14(21)12-17(16)28-20/h2-9,12H,10-11H2,1H3,(H,22,25)(H,23,24,26)/b9-4+
InChIKeyMZCMLIDSDZIFOS-RUDMXATFSA-N
MW415.90 g/mol
LogP4.12
Rot. Bonds7

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

N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (PubChem CID 8582396) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
PubChem CID8582396
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-27-15-6-2-13(3-7-15)4-9-18(25)22-11-10-19(26)24-20-23-16-8-5-14(21)12-17(16)28-20/h2-9,12H,10-11H2,1H3,(H,22,25)(H,23,24,26)/b9-4+
InChIKeyMZCMLIDSDZIFOS-RUDMXATFSA-N
XLogP4.12
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
N-(4-chloro-2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 9097418
N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 4507456
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4598308
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 108761854
2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide
CID 7942434
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51865184
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (CID 8582396) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is COc1ccc(/C=C/C(=O)NCCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The InChIKey is MZCMLIDSDZIFOS-RUDMXATFSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-27-15-6-2-13(3-7-15)4-9-18(25)22-11-10-19(26)24-20-23-16-8-5-14(21)12-17(16)28-20/h2-9,12H,10-11H2,1H3,(H,22,25)(H,23,24,26)/b9-4+.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide has a molecular weight of 415.90 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 8582396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).