2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide

C20H18N4O3S2 — CID 135686693

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
SMILESCc1nc(-c2cccc(NC(=O)C(C)/N=C3\NS(=O)(=O)c4ccccc43)c2)cs1
InChIInChI=1S/C20H18N4O3S2/c1-12(21-19-16-8-3-4-9-18(16)29(26,27)24-19)20(25)23-15-7-5-6-14(10-15)17-11-28-13(2)22-17/h3-12H,1-2H3,(H,21,24)(H,23,25)
InChIKeyHAAMVSZKFUMFSC-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.18
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide (PubChem CID 135686693) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
PubChem CID135686693
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
SMILESCc1nc(-c2cccc(NC(=O)C(C)/N=C3\NS(=O)(=O)c4ccccc43)c2)cs1
InChIInChI=1S/C20H18N4O3S2/c1-12(21-19-16-8-3-4-9-18(16)29(26,27)24-19)20(25)23-15-7-5-6-14(10-15)17-11-28-13(2)22-17/h3-12H,1-2H3,(H,21,24)(H,23,25)
InChIKeyHAAMVSZKFUMFSC-UHFFFAOYSA-N
XLogP3.18
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 135840291
2-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 43699209
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 137140966
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136882194
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136882193
2-(azetidin-3-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 116675510
(2R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-phenylbutanamide
CID 7366238
2-amino-3,3-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 76887854
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 766934
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(3-propan-2-ylphenyl)pentanamide
CID 135857952
3-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 54924319
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide (CID 135686693) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide is Cc1nc(-c2cccc(NC(=O)C(C)/N=C3\NS(=O)(=O)c4ccccc43)c2)cs1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide?
The InChIKey is HAAMVSZKFUMFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-12(21-19-16-8-3-4-9-18(16)29(26,27)24-19)20(25)23-15-7-5-6-14(10-15)17-11-28-13(2)22-17/h3-12H,1-2H3,(H,21,24)(H,23,25).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide has a molecular weight of 426.52 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide is sourced from PubChem (CID 135686693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).