(3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C18H17N3O3S — CID 7105681

IUPAC(3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cc(C)c2sc(NNC(=O)[C@@H]3COc4ccccc4O3)nc2c1
InChIInChI=1S/C18H17N3O3S/c1-10-7-11(2)16-12(8-10)19-18(25-16)21-20-17(22)15-9-23-13-5-3-4-6-14(13)24-15/h3-8,15H,9H2,1-2H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyXUBNUDUHWVTPJM-HNNXBMFYSA-N
MW355.42 g/mol
LogP3.20
Rot. Bonds3

About (3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 7105681) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID7105681
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cc(C)c2sc(NNC(=O)[C@@H]3COc4ccccc4O3)nc2c1
InChIInChI=1S/C18H17N3O3S/c1-10-7-11(2)16-12(8-10)19-18(25-16)21-20-17(22)15-9-23-13-5-3-4-6-14(13)24-15/h3-8,15H,9H2,1-2H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyXUBNUDUHWVTPJM-HNNXBMFYSA-N
XLogP3.20
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731658
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44927043
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 47004572
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethoxybenzohydrazide
CID 7105680
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carbohydrazide
CID 7105678
(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731678
(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096301
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carbohydrazide
CID 43953231
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18560797
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096285

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 7105681) is (3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is Cc1cc(C)c2sc(NNC(=O)[C@@H]3COc4ccccc4O3)nc2c1.
What is the InChIKey of (3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is XUBNUDUHWVTPJM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-10-7-11(2)16-12(8-10)19-18(25-16)21-20-17(22)15-9-23-13-5-3-4-6-14(13)24-15/h3-8,15H,9H2,1-2H3,(H,19,21)(H,20,22)/t15-/m0/s1.
What are the key properties of (3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 355.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 7105681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).