N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide

C19H20N4O3S2 — CID 6002872

IUPACN-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCn1/c(=N\NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccccc21
InChIInChI=1S/C19H20N4O3S2/c1-22-16-6-2-3-7-17(16)27-19(22)21-20-18(24)14-8-10-15(11-9-14)28(25,26)23-12-4-5-13-23/h2-3,6-11H,4-5,12-13H2,1H3,(H,20,24)/b21-19+
InChIKeyZJXLSRSRQMKJLW-XUTLUUPISA-N
MW416.53 g/mol
LogP2.27
Rot. Bonds4

About N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 6002872) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID6002872
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC NameN-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCn1/c(=N\NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccccc21
InChIInChI=1S/C19H20N4O3S2/c1-22-16-6-2-3-7-17(16)27-19(22)21-20-18(24)14-8-10-15(11-9-14)28(25,26)23-12-4-5-13-23/h2-3,6-11H,4-5,12-13H2,1H3,(H,20,24)/b21-19+
InChIKeyZJXLSRSRQMKJLW-XUTLUUPISA-N
XLogP2.27
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4291910
N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2408540
3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide
CID 46560240
2,3-dichloro-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 2354326
4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide
CID 2369369
N-(cycloheptylideneamino)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465917
1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 16604818
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073013
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
2-fluoro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900936
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5075459
N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4151119

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 6002872) is N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide is Cn1/c(=N\NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccccc21.
What is the InChIKey of N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ZJXLSRSRQMKJLW-XUTLUUPISA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-22-16-6-2-3-7-17(16)27-19(22)21-20-18(24)14-8-10-15(11-9-14)28(25,26)23-12-4-5-13-23/h2-3,6-11H,4-5,12-13H2,1H3,(H,20,24)/b21-19+.
What are the key properties of N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 416.53 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 6002872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).