tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate

C21H28ClN3O4S — CID 90747988

IUPACtert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1\sn(C(C)(C)C)c(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H28ClN3O4S/c1-12-16(23-19(27)29-21(5,6)7)18(30-25(12)20(2,3)4)24-17(26)14-11-13(22)9-10-15(14)28-8/h9-11H,1-8H3,(H,23,27)/b24-18-
InChIKeyDQDIHFRIDAFNAB-MOHJPFBDSA-N
MW453.99 g/mol
LogP5.36
Rot. Bonds3

About tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate

tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate (PubChem CID 90747988) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate
PubChem CID90747988
Molecular FormulaC21H28ClN3O4S
Molecular Weight453.99 g/mol
Exact Mass453.15
IUPAC Nametert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1\sn(C(C)(C)C)c(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H28ClN3O4S/c1-12-16(23-19(27)29-21(5,6)7)18(30-25(12)20(2,3)4)24-17(26)14-11-13(22)9-10-15(14)28-8/h9-11H,1-8H3,(H,23,27)/b24-18-
InChIKeyDQDIHFRIDAFNAB-MOHJPFBDSA-N
XLogP5.36
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.99
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-tert-butyl-4-(methoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173807
N-[2-tert-butyl-4-(2-hydroxyethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173571
N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide
CID 25173567
N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173809
N-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173174
N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 67316319
tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate
CID 25171868
5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 68623528
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68623405
N-[5-tert-butyl-3-(2,2-dimethylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 66851667
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 62789919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate (CID 90747988) is tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate is COc1ccc(Cl)cc1C(=O)/N=c1\sn(C(C)(C)C)c(C)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate?
The InChIKey is DQDIHFRIDAFNAB-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H28ClN3O4S/c1-12-16(23-19(27)29-21(5,6)7)18(30-25(12)20(2,3)4)24-17(26)14-11-13(22)9-10-15(14)28-8/h9-11H,1-8H3,(H,23,27)/b24-18-.
What are the key properties of tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate?
tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate has a molecular weight of 453.99 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate is sourced from PubChem (CID 90747988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).