methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate

C14H15N3O4S2 — CID 120874865

IUPACmethyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)N1CCNCc2ccccc21
InChIInChI=1S/C14H15N3O4S2/c1-21-13(18)12-14(22-9-16-12)23(19,20)17-7-6-15-8-10-4-2-3-5-11(10)17/h2-5,9,15H,6-8H2,1H3
InChIKeyWOKWOVIJTWJDOJ-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.23
Rot. Bonds3

About methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate

methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate (PubChem CID 120874865) has the molecular formula C14H15N3O4S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate
PubChem CID120874865
Molecular FormulaC14H15N3O4S2
Molecular Weight353.43 g/mol
Exact Mass353.05
IUPAC Namemethyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)N1CCNCc2ccccc21
InChIInChI=1S/C14H15N3O4S2/c1-21-13(18)12-14(22-9-16-12)23(19,20)17-7-6-15-8-10-4-2-3-5-11(10)17/h2-5,9,15H,6-8H2,1H3
InChIKeyWOKWOVIJTWJDOJ-UHFFFAOYSA-N
XLogP1.23
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate (CID 120874865) is methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1S(=O)(=O)N1CCNCc2ccccc21.
What is the InChIKey of methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate?
The InChIKey is WOKWOVIJTWJDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S2/c1-21-13(18)12-14(22-9-16-12)23(19,20)17-7-6-15-8-10-4-2-3-5-11(10)17/h2-5,9,15H,6-8H2,1H3.
What are the key properties of methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate?
methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate has a molecular weight of 353.43 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 120874865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).