ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate

C14H14N6O3S — CID 112525808

IUPACethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cnn(CC(=O)Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C14H14N6O3S/c1-2-23-14(22)18-12-6-16-20(19-12)7-13(21)17-9-3-4-10-11(5-9)24-8-15-10/h3-6,8H,2,7H2,1H3,(H,17,21)(H,18,19,22)
InChIKeyUENOGKOTOXEZPB-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.09
Rot. Bonds5

About ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate

ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112525808) has the molecular formula C14H14N6O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112525808
Molecular FormulaC14H14N6O3S
Molecular Weight346.37 g/mol
Exact Mass346.08
IUPAC Nameethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cnn(CC(=O)Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C14H14N6O3S/c1-2-23-14(22)18-12-6-16-20(19-12)7-13(21)17-9-3-4-10-11(5-9)24-8-15-10/h3-6,8H,2,7H2,1H3,(H,17,21)(H,18,19,22)
InChIKeyUENOGKOTOXEZPB-UHFFFAOYSA-N
XLogP2.09
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-aminotriazol-2-yl)-N-(1,3-benzothiazol-6-yl)acetamide
CID 112525789
ethyl N-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521547
ethyl N-[2-(2-amino-2-oxoethyl)triazol-4-yl]carbamate
CID 112520587
ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate
CID 112522203
N-(1,3-benzothiazol-6-yl)-2-(butan-2-ylamino)acetamide
CID 114003189
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169
ethyl N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]carbamate
CID 112530460
2,2,2-trifluoroethyl N-(1,3-benzothiazol-6-yl)carbamate
CID 103280971
ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112522070
ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112523331
ethyl N-[2-[2-(1H-indol-4-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112526366
methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
CID 112524310

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate (CID 112525808) is ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate is CCOC(=O)Nc1cnn(CC(=O)Nc2ccc3ncsc3c2)n1.
What is the InChIKey of ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is UENOGKOTOXEZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3S/c1-2-23-14(22)18-12-6-16-20(19-12)7-13(21)17-9-3-4-10-11(5-9)24-8-15-10/h3-6,8H,2,7H2,1H3,(H,17,21)(H,18,19,22).
What are the key properties of ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate?
ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 346.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112525808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).