(3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H13ClN2O3S — CID 8747354

IUPAC(3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2Cl)cs1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H13ClN2O3S/c19-12-6-2-1-5-11(12)13-10-25-18(20-13)21-17(22)16-9-23-14-7-3-4-8-15(14)24-16/h1-8,10,16H,9H2,(H,20,21,22)/t16-/m0/s1
InChIKeyFUDFJFAIOAOSFG-INIZCTEOSA-N
MW372.83 g/mol
LogP4.24
Rot. Bonds3

About (3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 8747354) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is (3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID8747354
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Name(3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2Cl)cs1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H13ClN2O3S/c19-12-6-2-1-5-11(12)13-10-25-18(20-13)21-17(22)16-9-23-14-7-3-4-8-15(14)24-16/h1-8,10,16H,9H2,(H,20,21,22)/t16-/m0/s1
InChIKeyFUDFJFAIOAOSFG-INIZCTEOSA-N
XLogP4.24
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5056270
(3S)-N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41048927
(3S)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7136506
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3576515
(3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41179839
(3S)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41179838
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3665007
(3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1034143
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18164690
N-(4,6-dichloro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43989321
N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5184986
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860914

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 8747354) is (3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nc(-c2ccccc2Cl)cs1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FUDFJFAIOAOSFG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c19-12-6-2-1-5-11(12)13-10-25-18(20-13)21-17(22)16-9-23-14-7-3-4-8-15(14)24-16/h1-8,10,16H,9H2,(H,20,21,22)/t16-/m0/s1.
What are the key properties of (3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 372.83 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 8747354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).