N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide

C20H20N2O2S — CID 4525917

IUPACN-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCC(C)(C)C(=O)Cn1/c(=N/C(=O)c2ccccc2)sc2ccccc21
InChIInChI=1S/C20H20N2O2S/c1-20(2,3)17(23)13-22-15-11-7-8-12-16(15)25-19(22)21-18(24)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3/b21-19-
InChIKeyOTIPFCOKVSEPLH-VZCXRCSSSA-N
MW352.46 g/mol
LogP4.06
Rot. Bonds3

About N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide

N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 4525917) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID4525917
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC NameN-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCC(C)(C)C(=O)Cn1/c(=N/C(=O)c2ccccc2)sc2ccccc21
InChIInChI=1S/C20H20N2O2S/c1-20(2,3)17(23)13-22-15-11-7-8-12-16(15)25-19(22)21-18(24)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3/b21-19-
InChIKeyOTIPFCOKVSEPLH-VZCXRCSSSA-N
XLogP4.06
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2,2-dimethylpropanamide
CID 2104856
2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
CID 89461861
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 4064574
N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 540636
N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 90488271
4-ethylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7553235
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41005255
4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41148907
4-propan-2-yloxy-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3410426
methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40697559
6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid
CID 142713325

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 4525917) is N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide is CC(C)(C)C(=O)Cn1/c(=N/C(=O)c2ccccc2)sc2ccccc21.
What is the InChIKey of N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is OTIPFCOKVSEPLH-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-20(2,3)17(23)13-22-15-11-7-8-12-16(15)25-19(22)21-18(24)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3/b21-19-.
What are the key properties of N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide?
N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 352.46 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 4525917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).