N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide

C17H13ClN2O2S — CID 71454867

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H13ClN2O2S/c18-12-6-7-13-15(10-12)23-17(19-13)20-16(22)9-8-14(21)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20,22)
InChIKeyWMIZXSCOZZFBNI-UHFFFAOYSA-N
MW344.82 g/mol
LogP4.55
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide (PubChem CID 71454867) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
PubChem CID71454867
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H13ClN2O2S/c18-12-6-7-13-15(10-12)23-17(19-13)20-16(22)9-8-14(21)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20,22)
InChIKeyWMIZXSCOZZFBNI-UHFFFAOYSA-N
XLogP4.55
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 108739111
ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239
2-(benzenesulfonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 7544410
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenoxy)propanamide
CID 108802384
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 7719954
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807550
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 4775242
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide
CID 2075016

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide (CID 71454867) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide is O=C(CCC(=O)c1ccccc1)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide?
The InChIKey is WMIZXSCOZZFBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c18-12-6-7-13-15(10-12)23-17(19-13)20-16(22)9-8-14(21)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20,22).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide has a molecular weight of 344.82 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 71454867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).