[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone

C24H17ClN2O3S — CID 175766469

IUPAC[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone
SMILESO=C(c1cccc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c1)c1ccsn1
InChIInChI=1S/C24H17ClN2O3S/c25-23-18(15-7-8-21-22(14-15)30-11-10-29-21)5-2-6-19(23)26-17-4-1-3-16(13-17)24(28)20-9-12-31-27-20/h1-9,12-14,26H,10-11H2
InChIKeyIDFXCNPGHBRJRE-UHFFFAOYSA-N
MW448.93 g/mol
LogP6.21
Rot. Bonds5

About [3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone

[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone (PubChem CID 175766469) has the molecular formula C24H17ClN2O3S and a molecular weight of 448.93 g/mol. Its IUPAC name is [3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone
PubChem CID175766469
Molecular FormulaC24H17ClN2O3S
Molecular Weight448.93 g/mol
Exact Mass448.06
IUPAC Name[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone
SMILESO=C(c1cccc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c1)c1ccsn1
InChIInChI=1S/C24H17ClN2O3S/c25-23-18(15-7-8-21-22(14-15)30-11-10-29-21)5-2-6-19(23)26-17-4-1-3-16(13-17)24(28)20-9-12-31-27-20/h1-9,12-14,26H,10-11H2
InChIKeyIDFXCNPGHBRJRE-UHFFFAOYSA-N
XLogP6.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-[1,2]thiazolo[4,5-b]pyridin-3-amine
CID 175734090
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
CID 175734073
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylideneamino]propanoic acid
CID 175244406
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid
CID 175734095
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]amino]ethyl]acetamide
CID 175259793
3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde
CID 164519725
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid
CID 175259809
(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-methylbutanoic acid
CID 164621229
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 59429737
[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol
CID 164615298
5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one
CID 175232226
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide
CID 175259745

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone?
The IUPAC name of [3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone (CID 175766469) is [3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone.
What is the SMILES notation for [3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone?
The canonical SMILES for [3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone is O=C(c1cccc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c1)c1ccsn1.
What is the InChIKey of [3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone?
The InChIKey is IDFXCNPGHBRJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3S/c25-23-18(15-7-8-21-22(14-15)30-11-10-29-21)5-2-6-19(23)26-17-4-1-3-16(13-17)24(28)20-9-12-31-27-20/h1-9,12-14,26H,10-11H2.
What are the key properties of [3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone?
[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone has a molecular weight of 448.93 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone is sourced from PubChem (CID 175766469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).