N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide

C20H22N4O4S2 — CID 16825080

IUPACN'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESCCOc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIInChI=1S/C20H22N4O4S2/c1-2-28-16-6-5-7-17-18(16)21-20(29-17)23-22-19(25)14-8-10-15(11-9-14)30(26,27)24-12-3-4-13-24/h5-11H,2-4,12-13H2,1H3,(H,21,23)(H,22,25)
InChIKeyHKFXADQLEWRPLE-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.24
Rot. Bonds7

About N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide

N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide (PubChem CID 16825080) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide
PubChem CID16825080
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC NameN'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESCCOc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIInChI=1S/C20H22N4O4S2/c1-2-28-16-6-5-7-17-18(16)21-20(29-17)23-22-19(25)14-8-10-15(11-9-14)30(26,27)24-12-3-4-13-24/h5-11H,2-4,12-13H2,1H3,(H,21,23)(H,22,25)
InChIKeyHKFXADQLEWRPLE-UHFFFAOYSA-N
XLogP3.24
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043711
4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 41043715
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 16825074
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2152308
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide
CID 16814071
N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828488
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
CID 41043726
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043733
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride
CID 53352792
N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2640846
4-(azepan-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987748
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 40785257

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The IUPAC name of N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide (CID 16825080) is N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide.
What is the SMILES notation for N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The canonical SMILES for N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide is CCOc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.
What is the InChIKey of N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The InChIKey is HKFXADQLEWRPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-2-28-16-6-5-7-17-18(16)21-20(29-17)23-22-19(25)14-8-10-15(11-9-14)30(26,27)24-12-3-4-13-24/h5-11H,2-4,12-13H2,1H3,(H,21,23)(H,22,25).
What are the key properties of N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide has a molecular weight of 446.55 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide is sourced from PubChem (CID 16825080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).