1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone

C18H13FN2O3S — CID 11964460

IUPAC1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(Nc2ccc(F)cc2)sc1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13FN2O3S/c1-10-17(16(22)11-2-7-14-15(8-11)24-9-23-14)25-18(20-10)21-13-5-3-12(19)4-6-13/h2-8H,9H2,1H3,(H,20,21)
InChIKeyAKWFEEDSSGOXJR-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.29
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone

1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 11964460) has the molecular formula C18H13FN2O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID11964460
Molecular FormulaC18H13FN2O3S
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(Nc2ccc(F)cc2)sc1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13FN2O3S/c1-10-17(16(22)11-2-7-14-15(8-11)24-9-23-14)25-18(20-10)21-13-5-3-12(19)4-6-13/h2-8H,9H2,1H3,(H,20,21)
InChIKeyAKWFEEDSSGOXJR-UHFFFAOYSA-N
XLogP4.29
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 2814833
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10296815
1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 10183365
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897737
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916368
[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 22641046
[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 30142399
[4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10206739
N-cyclopentyl-2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 30142092
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
bis(2-anilino-4-methyl-1,3-thiazol-5-yl)methanone
CID 87664196

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone (CID 11964460) is 1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone is Cc1nc(Nc2ccc(F)cc2)sc1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is AKWFEEDSSGOXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3S/c1-10-17(16(22)11-2-7-14-15(8-11)24-9-23-14)25-18(20-10)21-13-5-3-12(19)4-6-13/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone?
1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 356.38 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 11964460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).