methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate

C20H20N2O3S — CID 11222409

IUPACmethyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate
SMILESCOC(=O)c1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1
InChIInChI=1S/C20H20N2O3S/c1-20(2,3)13-7-5-12(6-8-13)17(23)21-14-9-10-16-15(11-14)22-18(26-16)19(24)25-4/h5-11H,1-4H3,(H,21,23)
InChIKeyDMHMTMULGXLPKU-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.63
Rot. Bonds3

About methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate

methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate (PubChem CID 11222409) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate
PubChem CID11222409
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Namemethyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate
SMILESCOC(=O)c1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1
InChIInChI=1S/C20H20N2O3S/c1-20(2,3)13-7-5-12(6-8-13)17(23)21-14-9-10-16-15(11-14)22-18(26-16)19(24)25-4/h5-11H,1-4H3,(H,21,23)
InChIKeyDMHMTMULGXLPKU-UHFFFAOYSA-N
XLogP4.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
CID 50882033
N-(2-amino-1,3-benzothiazol-6-yl)-4-tert-butylbenzamide
CID 50882062
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate
CID 84788633
methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate
CID 2423033
(E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 155343256
4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11716861
3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343271
N-(3-amino-4-methoxyphenyl)-4-tert-butylbenzamide
CID 18524942
N-(2-acetamido-1,3-benzothiazol-5-yl)-3,4,5-trimethoxybenzamide
CID 5075468
3-fluoro-4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide
CID 11301035
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate?
The IUPAC name of methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate (CID 11222409) is methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate is COC(=O)c1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1.
What is the InChIKey of methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate?
The InChIKey is DMHMTMULGXLPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-20(2,3)13-7-5-12(6-8-13)17(23)21-14-9-10-16-15(11-14)22-18(26-16)19(24)25-4/h5-11H,1-4H3,(H,21,23).
What are the key properties of methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate?
methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 11222409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).