2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide

C14H16ClN3O2S — CID 18774937

IUPAC2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCC(=O)NC(C(=O)Nc1nc2ccc(Cl)cc2s1)C(C)C
InChIInChI=1S/C14H16ClN3O2S/c1-7(2)12(16-8(3)19)13(20)18-14-17-10-5-4-9(15)6-11(10)21-14/h4-7,12H,1-3H3,(H,16,19)(H,17,18,20)
InChIKeyNAGZVKHNOMIUJY-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.05
Rot. Bonds4

About 2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide

2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide (PubChem CID 18774937) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide
PubChem CID18774937
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCC(=O)NC(C(=O)Nc1nc2ccc(Cl)cc2s1)C(C)C
InChIInChI=1S/C14H16ClN3O2S/c1-7(2)12(16-8(3)19)13(20)18-14-17-10-5-4-9(15)6-11(10)21-14/h4-7,12H,1-3H3,(H,16,19)(H,17,18,20)
InChIKeyNAGZVKHNOMIUJY-UHFFFAOYSA-N
XLogP3.05
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2388119
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)propanamide
CID 18837926
(2S)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 14285781
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 2215184
(2R)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 29048022
2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 108739147
2-(butan-2-ylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 60852655
(2S)-2-(2,4-dichlorophenoxy)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2204293
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 60852925
(2S)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 107143831
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide
CID 8928085

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The IUPAC name of 2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide (CID 18774937) is 2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide.
What is the SMILES notation for 2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The canonical SMILES for 2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide is CC(=O)NC(C(=O)Nc1nc2ccc(Cl)cc2s1)C(C)C.
What is the InChIKey of 2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The InChIKey is NAGZVKHNOMIUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-7(2)12(16-8(3)19)13(20)18-14-17-10-5-4-9(15)6-11(10)21-14/h4-7,12H,1-3H3,(H,16,19)(H,17,18,20).
What are the key properties of 2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide?
2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide has a molecular weight of 325.82 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 18774937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).