2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole

C33H30N8S — CID 19964984

IUPAC2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
SMILESCCc1nc2c(C)cc(-c3cn4c5c(sc4n3)CCCC5)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H30N8S/c1-3-30-35-31-20(2)16-23(26-19-41-27-10-6-7-11-29(27)42-33(41)34-26)17-28(31)40(30)18-21-12-14-22(15-13-21)24-8-4-5-9-25(24)32-36-38-39-37-32/h4-5,8-9,12-17,19H,3,6-7,10-11,18H2,1-2H3,(H,36,37,38,39)
InChIKeyKCPOGWPJEVXCIS-UHFFFAOYSA-N
MW570.73 g/mol
LogP7.06
Rot. Bonds6

About 2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole

2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole (PubChem CID 19964984) has the molecular formula C33H30N8S and a molecular weight of 570.73 g/mol. Its IUPAC name is 2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
PubChem CID19964984
Molecular FormulaC33H30N8S
Molecular Weight570.73 g/mol
Exact Mass570.23
IUPAC Name2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
SMILESCCc1nc2c(C)cc(-c3cn4c5c(sc4n3)CCCC5)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H30N8S/c1-3-30-35-31-20(2)16-23(26-19-41-27-10-6-7-11-29(27)42-33(41)34-26)17-28(31)40(30)18-21-12-14-22(15-13-21)24-8-4-5-9-25(24)32-36-38-39-37-32/h4-5,8-9,12-17,19H,3,6-7,10-11,18H2,1-2H3,(H,36,37,38,39)
InChIKeyKCPOGWPJEVXCIS-UHFFFAOYSA-N
XLogP7.06
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole (CID 19964984) is 2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole is CCc1nc2c(C)cc(-c3cn4c5c(sc4n3)CCCC5)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole?
The InChIKey is KCPOGWPJEVXCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8S/c1-3-30-35-31-20(2)16-23(26-19-41-27-10-6-7-11-29(27)42-33(41)34-26)17-28(31)40(30)18-21-12-14-22(15-13-21)24-8-4-5-9-25(24)32-36-38-39-37-32/h4-5,8-9,12-17,19H,3,6-7,10-11,18H2,1-2H3,(H,36,37,38,39).
What are the key properties of 2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole?
2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole has a molecular weight of 570.73 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 19964984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).