N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C19H17N3O4S — CID 4664509

IUPACN'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CCc1nc2ccccc2s1)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C19H17N3O4S/c23-17(9-10-18-20-12-5-1-4-8-16(12)27-18)21-22-19(24)15-11-25-13-6-2-3-7-14(13)26-15/h1-8,15H,9-11H2,(H,21,23)(H,22,24)
InChIKeySMACUWIRBOLYCF-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.22
Rot. Bonds4

About N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 4664509) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID4664509
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC NameN'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CCc1nc2ccccc2s1)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C19H17N3O4S/c23-17(9-10-18-20-12-5-1-4-8-16(12)27-18)21-22-19(24)15-11-25-13-6-2-3-7-14(13)26-15/h1-8,15H,9-11H2,(H,21,23)(H,22,24)
InChIKeySMACUWIRBOLYCF-UHFFFAOYSA-N
XLogP2.22
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.22
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

(3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42581983
N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55414036
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9206239
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate
CID 7812520
N'-(3-phenoxypropanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3619045
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8655314
(3R)-N'-(2-naphthalen-1-ylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2426915
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146375
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
(2R)-4-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101898
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672108
N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide
CID 9472811

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 4664509) is N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(CCc1nc2ccccc2s1)NNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is SMACUWIRBOLYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c23-17(9-10-18-20-12-5-1-4-8-16(12)27-18)21-22-19(24)15-11-25-13-6-2-3-7-14(13)26-15/h1-8,15H,9-11H2,(H,21,23)(H,22,24).
What are the key properties of N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 383.43 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 4664509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).