2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

C24H21N5O2S — CID 19092740

IUPAC2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESc1ccc(Cc2nn[nH]n2)c(COc2ccc3oc(-c4nc5c(s4)CCCC5)cc3c2)c1
InChIInChI=1S/C24H21N5O2S/c1-2-6-16(15(5-1)13-23-26-28-29-27-23)14-30-18-9-10-20-17(11-18)12-21(31-20)24-25-19-7-3-4-8-22(19)32-24/h1-2,5-6,9-12H,3-4,7-8,13-14H2,(H,26,27,28,29)
InChIKeyMFENBUASWIXCPU-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.12
Rot. Bonds6

About 2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 19092740) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID19092740
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESc1ccc(Cc2nn[nH]n2)c(COc2ccc3oc(-c4nc5c(s4)CCCC5)cc3c2)c1
InChIInChI=1S/C24H21N5O2S/c1-2-6-16(15(5-1)13-23-26-28-29-27-23)14-30-18-9-10-20-17(11-18)12-21(31-20)24-25-19-7-3-4-8-22(19)32-24/h1-2,5-6,9-12H,3-4,7-8,13-14H2,(H,26,27,28,29)
InChIKeyMFENBUASWIXCPU-UHFFFAOYSA-N
XLogP5.12
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 19092740) is 2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is c1ccc(Cc2nn[nH]n2)c(COc2ccc3oc(-c4nc5c(s4)CCCC5)cc3c2)c1.
What is the InChIKey of 2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is MFENBUASWIXCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-2-6-16(15(5-1)13-23-26-28-29-27-23)14-30-18-9-10-20-17(11-18)12-21(31-20)24-25-19-7-3-4-8-22(19)32-24/h1-2,5-6,9-12H,3-4,7-8,13-14H2,(H,26,27,28,29).
What are the key properties of 2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 443.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 19092740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).