tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate

C15H16ClN5O3S — CID 91354363

IUPACtert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2cc(Nc3nc(O)cs3)c(Cl)cc2[nH]1
InChIInChI=1S/C15H16ClN5O3S/c1-15(2,3)24-14(23)21-12-17-9-4-7(16)8(5-10(9)18-12)19-13-20-11(22)6-25-13/h4-6,22H,1-3H3,(H,19,20)(H2,17,18,21,23)
InChIKeyIHODTHOCMNCRBC-UHFFFAOYSA-N
MW381.85 g/mol
LogP4.47
Rot. Bonds3

About tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate

tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate (PubChem CID 91354363) has the molecular formula C15H16ClN5O3S and a molecular weight of 381.85 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate
PubChem CID91354363
Molecular FormulaC15H16ClN5O3S
Molecular Weight381.85 g/mol
Exact Mass381.07
IUPAC Nametert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2cc(Nc3nc(O)cs3)c(Cl)cc2[nH]1
InChIInChI=1S/C15H16ClN5O3S/c1-15(2,3)24-14(23)21-12-17-9-4-7(16)8(5-10(9)18-12)19-13-20-11(22)6-25-13/h4-6,22H,1-3H3,(H,19,20)(H2,17,18,21,23)
InChIKeyIHODTHOCMNCRBC-UHFFFAOYSA-N
XLogP4.47
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate (CID 91354363) is tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2cc(Nc3nc(O)cs3)c(Cl)cc2[nH]1.
What is the InChIKey of tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is IHODTHOCMNCRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3S/c1-15(2,3)24-14(23)21-12-17-9-4-7(16)8(5-10(9)18-12)19-13-20-11(22)6-25-13/h4-6,22H,1-3H3,(H,19,20)(H2,17,18,21,23).
What are the key properties of tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate?
tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 381.85 g/mol, XLogP of 4.47, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 91354363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).