tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate

C18H19BrN8O2S2 — CID 135230245

IUPACtert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate
SMILESCn1nnnc1-n1c(SCc2csc(NC(=O)OC(C)(C)C)n2)nc2ccc(Br)cc21
InChIInChI=1S/C18H19BrN8O2S2/c1-18(2,3)29-17(28)22-14-20-11(8-30-14)9-31-16-21-12-6-5-10(19)7-13(12)27(16)15-23-24-25-26(15)4/h5-8H,9H2,1-4H3,(H,20,22,28)
InChIKeyBLXYMQAWINYCOD-UHFFFAOYSA-N
MW523.44 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 135230245) has the molecular formula C18H19BrN8O2S2 and a molecular weight of 523.44 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID135230245
Molecular FormulaC18H19BrN8O2S2
Molecular Weight523.44 g/mol
Exact Mass522.03
IUPAC Nametert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate
SMILESCn1nnnc1-n1c(SCc2csc(NC(=O)OC(C)(C)C)n2)nc2ccc(Br)cc21
InChIInChI=1S/C18H19BrN8O2S2/c1-18(2,3)29-17(28)22-14-20-11(8-30-14)9-31-16-21-12-6-5-10(19)7-13(12)27(16)15-23-24-25-26(15)4/h5-8H,9H2,1-4H3,(H,20,22,28)
InChIKeyBLXYMQAWINYCOD-UHFFFAOYSA-N
XLogP4.41
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate (CID 135230245) is tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate is Cn1nnnc1-n1c(SCc2csc(NC(=O)OC(C)(C)C)n2)nc2ccc(Br)cc21.
What is the InChIKey of tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is BLXYMQAWINYCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN8O2S2/c1-18(2,3)29-17(28)22-14-20-11(8-30-14)9-31-16-21-12-6-5-10(19)7-13(12)27(16)15-23-24-25-26(15)4/h5-8H,9H2,1-4H3,(H,20,22,28).
What are the key properties of tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 523.44 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 135230245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).