N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide

C12H10N2O3S — CID 793118

IUPACN-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide
SMILESO=CNc1nc([C@H]2COc3ccccc3O2)cs1
InChIInChI=1S/C12H10N2O3S/c15-7-13-12-14-8(6-18-12)11-5-16-9-3-1-2-4-10(9)17-11/h1-4,6-7,11H,5H2,(H,13,14,15)/t11-/m1/s1
InChIKeyYXQNIFCRMIMUPG-LLVKDONJSA-N
MW262.29 g/mol
LogP2.22
Rot. Bonds3

About N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide

N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide (PubChem CID 793118) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide.

Molecular Properties

Compound NameN-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide
PubChem CID793118
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC NameN-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide
SMILESO=CNc1nc([C@H]2COc3ccccc3O2)cs1
InChIInChI=1S/C12H10N2O3S/c15-7-13-12-14-8(6-18-12)11-5-16-9-3-1-2-4-10(9)17-11/h1-4,6-7,11H,5H2,(H,13,14,15)/t11-/m1/s1
InChIKeyYXQNIFCRMIMUPG-LLVKDONJSA-N
XLogP2.22
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole;hydrochloride
CID 2836304
4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine
CID 128963219
N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 45131251
2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride
CID 12005580
N-(4-morpholin-3-yl-1,3-thiazol-2-yl)formamide
CID 135308391
4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(4-ethoxyphenyl)-1,3-thiazole;hydrochloride
CID 2836276
N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]formamide
CID 162743697
4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole
CID 65351203
4-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)-N-propyl-1,3-thiazol-2-amine
CID 82527365
2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile
CID 65352137
N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5056270
5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2295026

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide?
The IUPAC name of N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide (CID 793118) is N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide.
What is the SMILES notation for N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide?
The canonical SMILES for N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide is O=CNc1nc([C@H]2COc3ccccc3O2)cs1.
What is the InChIKey of N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide?
The InChIKey is YXQNIFCRMIMUPG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-7-13-12-14-8(6-18-12)11-5-16-9-3-1-2-4-10(9)17-11/h1-4,6-7,11H,5H2,(H,13,14,15)/t11-/m1/s1.
What are the key properties of N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide?
N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide has a molecular weight of 262.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide is sourced from PubChem (CID 793118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).