2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole

C12H9N5O2S — CID 3043289

IUPAC2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole
SMILESc1cc2c(cc1-c1nc(Cc3nn[nH]n3)cs1)OCO2
InChIInChI=1S/C12H9N5O2S/c1-2-9-10(19-6-18-9)3-7(1)12-13-8(5-20-12)4-11-14-16-17-15-11/h1-3,5H,4,6H2,(H,14,15,16,17)
InChIKeyFPGBMTLCRIITFW-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.64
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole

2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole (PubChem CID 3043289) has the molecular formula C12H9N5O2S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole
PubChem CID3043289
Molecular FormulaC12H9N5O2S
Molecular Weight287.30 g/mol
Exact Mass287.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole
SMILESc1cc2c(cc1-c1nc(Cc3nn[nH]n3)cs1)OCO2
InChIInChI=1S/C12H9N5O2S/c1-2-9-10(19-6-18-9)3-7(1)12-13-8(5-20-12)4-11-14-16-17-15-11/h1-3,5H,4,6H2,(H,14,15,16,17)
InChIKeyFPGBMTLCRIITFW-UHFFFAOYSA-N
XLogP1.64
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-Benzo(1,3)dioxol-5-yl-thiazol-2-ylamine
CID 727580
4-(4-Benzo[1,3]dioxol-5-yl-thiazol-2-yl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 10248900
5-[[2-(4-Ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2460529
4-(1,3-Benzodioxol-5-yl)-2-methyl-1,3-thiazole
CID 2548441
1H-Tetrazole, 5-((2-(methoxyphenyl)-4-thiazolyl)methyl)-
CID 3043286
Thiazole, 2-(p-methoxyphenyl)-4-(5(1H)-tetrazolylmethyl)-
CID 3043287
1H-Tetrazole, 5-((2-(3,4-dimethoxyphenyl)-4-thiazolyl)methyl)-
CID 3043288
Thiazolo(3,2-b)(1,2,4)triazole, 3-(1,3-benzodioxol-5-yl)-6-phenyl-
CID 3072099
Thiazolo(3,2-b)(1,2,4)triazole, 3-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-
CID 3072102
Thiazolo(2,3-c)-1,2,4-triazole, 3-(1,3-benzodioxol-5-yl)-5-phenyl-
CID 3072113
Thiazolo(2,3-c)-1,2,4-triazole, 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-
CID 3072115
Thiazolo(2,3-c)-1,2,4-triazole, 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-
CID 3072116

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole (CID 3043289) is 2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole is c1cc2c(cc1-c1nc(Cc3nn[nH]n3)cs1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole?
The InChIKey is FPGBMTLCRIITFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S/c1-2-9-10(19-6-18-9)3-7(1)12-13-8(5-20-12)4-11-14-16-17-15-11/h1-3,5H,4,6H2,(H,14,15,16,17).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole?
2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole has a molecular weight of 287.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 3043289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).