(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide

C18H16N4O4S2 — CID 135773516

IUPAC(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1coc(-c2cccs2)n1
InChIInChI=1S/C18H16N4O4S2/c1-11(20-16-13-5-2-3-7-15(13)28(24,25)22-16)17(23)19-9-12-10-26-18(21-12)14-6-4-8-27-14/h2-8,10-11H,9H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1
InChIKeyDJDMPKJLFFFRBL-NSHDSACASA-N
MW416.48 g/mol
LogP2.15
Rot. Bonds5

About (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide (PubChem CID 135773516) has the molecular formula C18H16N4O4S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide
PubChem CID135773516
Molecular FormulaC18H16N4O4S2
Molecular Weight416.48 g/mol
Exact Mass416.06
IUPAC Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1coc(-c2cccs2)n1
InChIInChI=1S/C18H16N4O4S2/c1-11(20-16-13-5-2-3-7-15(13)28(24,25)22-16)17(23)19-9-12-10-26-18(21-12)14-6-4-8-27-14/h2-8,10-11H,9H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1
InChIKeyDJDMPKJLFFFRBL-NSHDSACASA-N
XLogP2.15
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide?
The IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide (CID 135773516) is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1coc(-c2cccs2)n1.
What is the InChIKey of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide?
The InChIKey is DJDMPKJLFFFRBL-NSHDSACASA-N. The full InChI is InChI=1S/C18H16N4O4S2/c1-11(20-16-13-5-2-3-7-15(13)28(24,25)22-16)17(23)19-9-12-10-26-18(21-12)14-6-4-8-27-14/h2-8,10-11H,9H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide?
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide has a molecular weight of 416.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide is sourced from PubChem (CID 135773516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).