4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

C21H24N2O3S — CID 40885349

IUPAC4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCOc1ccc(OC)c2c1s/c(=N\C(=O)c1ccc(C(C)(C)C)cc1)n2C
InChIInChI=1S/C21H24N2O3S/c1-21(2,3)14-9-7-13(8-10-14)19(24)22-20-23(4)17-15(25-5)11-12-16(26-6)18(17)27-20/h7-12H,1-6H3/b22-20-
InChIKeyXANYDLBFIFODQN-XDOYNYLZSA-N
MW384.50 g/mol
LogP4.30
Rot. Bonds3

About 4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40885349) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID40885349
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCOc1ccc(OC)c2c1s/c(=N\C(=O)c1ccc(C(C)(C)C)cc1)n2C
InChIInChI=1S/C21H24N2O3S/c1-21(2,3)14-9-7-13(8-10-14)19(24)22-20-23(4)17-15(25-5)11-12-16(26-6)18(17)27-20/h7-12H,1-6H3/b22-20-
InChIKeyXANYDLBFIFODQN-XDOYNYLZSA-N
XLogP4.30
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 7590249
4-fluoro-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2150824
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 2150976
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 40885472
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 2150973
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide
CID 41127134
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
CID 2150844
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
CID 40509793
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 2150919
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045476
3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885153
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 40509807

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40885349) is 4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is COc1ccc(OC)c2c1s/c(=N\C(=O)c1ccc(C(C)(C)C)cc1)n2C.
What is the InChIKey of 4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is XANYDLBFIFODQN-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-21(2,3)14-9-7-13(8-10-14)19(24)22-20-23(4)17-15(25-5)11-12-16(26-6)18(17)27-20/h7-12H,1-6H3/b22-20-.
What are the key properties of 4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 384.50 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40885349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).