propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate

C13H14N2O3S — CID 15103757

IUPACpropan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
SMILESCC(=O)Nc1nc2ccc(C(=O)OC(C)C)cc2s1
InChIInChI=1S/C13H14N2O3S/c1-7(2)18-12(17)9-4-5-10-11(6-9)19-13(15-10)14-8(3)16/h4-7H,1-3H3,(H,14,15,16)
InChIKeySPYPYPTUXQHNCB-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.82
Rot. Bonds3

About propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate

propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate (PubChem CID 15103757) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
PubChem CID15103757
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namepropan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
SMILESCC(=O)Nc1nc2ccc(C(=O)OC(C)C)cc2s1
InChIInChI=1S/C13H14N2O3S/c1-7(2)18-12(17)9-4-5-10-11(6-9)19-13(15-10)14-8(3)16/h4-7H,1-3H3,(H,14,15,16)
InChIKeySPYPYPTUXQHNCB-UHFFFAOYSA-N
XLogP2.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl N-(6-acetyl-1,3-benzothiazol-2-yl)carbamate
CID 145490728
propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128384
propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128343
propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128406
2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128279
propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128254
propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128386
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128411
methyl 2-[(3-propan-2-yloxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128823

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate?
The IUPAC name of propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate (CID 15103757) is propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate is CC(=O)Nc1nc2ccc(C(=O)OC(C)C)cc2s1.
What is the InChIKey of propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate?
The InChIKey is SPYPYPTUXQHNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7(2)18-12(17)9-4-5-10-11(6-9)19-13(15-10)14-8(3)16/h4-7H,1-3H3,(H,14,15,16).
What are the key properties of propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate?
propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 15103757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).