2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide

C14H14N4O3S2 — CID 136873351

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
SMILESCc1ncc(CNC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)s1
InChIInChI=1S/C14H14N4O3S2/c1-9-15-6-10(22-9)7-16-13(19)8-17-14-11-4-2-3-5-12(11)23(20,21)18-14/h2-6H,7-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyLZSWFXYPBXZRTI-UHFFFAOYSA-N
MW350.43 g/mol
LogP0.81
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide (PubChem CID 136873351) has the molecular formula C14H14N4O3S2 and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
PubChem CID136873351
Molecular FormulaC14H14N4O3S2
Molecular Weight350.43 g/mol
Exact Mass350.05
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
SMILESCc1ncc(CNC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)s1
InChIInChI=1S/C14H14N4O3S2/c1-9-15-6-10(22-9)7-16-13(19)8-17-14-11-4-2-3-5-12(11)23(20,21)18-14/h2-6H,7-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyLZSWFXYPBXZRTI-UHFFFAOYSA-N
XLogP0.81
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 50.81
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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 135589587
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
N-(2-amino-2-ethylbutyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137078563
N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137019837
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
CID 135858581
N-(cyclobutylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135880752
2-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 61280250
2-(2-hydroxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 78916971
N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride
CID 137081397
N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 154750677
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 137303654
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
CID 136949455

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide (CID 136873351) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide is Cc1ncc(CNC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)s1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide?
The InChIKey is LZSWFXYPBXZRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S2/c1-9-15-6-10(22-9)7-16-13(19)8-17-14-11-4-2-3-5-12(11)23(20,21)18-14/h2-6H,7-8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide has a molecular weight of 350.43 g/mol, XLogP of 0.81, 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-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide is sourced from PubChem (CID 136873351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).