N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide

C17H16ClN3O4S2 — CID 41074302

IUPACN'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide
SMILESCCS(=O)(=O)c1cccc(C(=O)NNc2nc3c(OC)ccc(Cl)c3s2)c1
InChIInChI=1S/C17H16ClN3O4S2/c1-3-27(23,24)11-6-4-5-10(9-11)16(22)20-21-17-19-14-13(25-2)8-7-12(18)15(14)26-17/h4-9H,3H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyRNDQKPCYGFQLAW-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.51
Rot. Bonds6

About N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide

N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide (PubChem CID 41074302) has the molecular formula C17H16ClN3O4S2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide
PubChem CID41074302
Molecular FormulaC17H16ClN3O4S2
Molecular Weight425.92 g/mol
Exact Mass425.03
IUPAC NameN'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide
SMILESCCS(=O)(=O)c1cccc(C(=O)NNc2nc3c(OC)ccc(Cl)c3s2)c1
InChIInChI=1S/C17H16ClN3O4S2/c1-3-27(23,24)11-6-4-5-10(9-11)16(22)20-21-17-19-14-13(25-2)8-7-12(18)15(14)26-17/h4-9H,3H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyRNDQKPCYGFQLAW-UHFFFAOYSA-N
XLogP3.51
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.51
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'-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzohydrazide
CID 43953289
N'-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-fluorobenzohydrazide
CID 5205718
3-(benzenesulfonamido)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41018251
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
CID 30712949
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]benzamide
CID 41018254
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7590117
4-benzoyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41073963
N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide
CID 7590156
N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride
CID 44990477
N'-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide
CID 43953395
4-(benzenesulfonamido)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41018256
3-methoxy-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 7105536

Frequently Asked Questions

What is the IUPAC name of N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide?
The IUPAC name of N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide (CID 41074302) is N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide.
What is the SMILES notation for N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide?
The canonical SMILES for N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide is CCS(=O)(=O)c1cccc(C(=O)NNc2nc3c(OC)ccc(Cl)c3s2)c1.
What is the InChIKey of N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide?
The InChIKey is RNDQKPCYGFQLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S2/c1-3-27(23,24)11-6-4-5-10(9-11)16(22)20-21-17-19-14-13(25-2)8-7-12(18)15(14)26-17/h4-9H,3H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide?
N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide has a molecular weight of 425.92 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide is sourced from PubChem (CID 41074302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).