(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone

C12H10N2O3S2 — CID 126496551

IUPAC(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone
SMILESCSc1nc(N)c(C(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C12H10N2O3S2/c1-18-12-14-11(13)10(19-12)9(15)6-2-3-7-8(4-6)17-5-16-7/h2-4H,5,13H2,1H3
InChIKeyKRGDKVGPXCRVMZ-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.41
Rot. Bonds3

About (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone

(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone (PubChem CID 126496551) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone
PubChem CID126496551
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Name(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone
SMILESCSc1nc(N)c(C(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C12H10N2O3S2/c1-18-12-14-11(13)10(19-12)9(15)6-2-3-7-8(4-6)17-5-16-7/h2-4H,5,13H2,1H3
InChIKeyKRGDKVGPXCRVMZ-UHFFFAOYSA-N
XLogP2.41
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 126496423
[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
1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 11964460
[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 22641046
1,3-benzodioxol-5-yl(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43338483
[4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10206739
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
1,3-benzodioxol-5-yl-(2,4,6-trifluorophenyl)methanone
CID 43338555
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954603

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone (CID 126496551) is (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone is CSc1nc(N)c(C(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is KRGDKVGPXCRVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S2/c1-18-12-14-11(13)10(19-12)9(15)6-2-3-7-8(4-6)17-5-16-7/h2-4H,5,13H2,1H3.
What are the key properties of (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone?
(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 294.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 126496551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).