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

C17H20ClN3O3S — CID 130442324

IUPACtert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1ccc(Cl)c(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C)c1
InChIInChI=1S/C17H20ClN3O3S/c1-9-6-7-11(18)12(8-9)20-14(22)13-10(2)19-15(25-13)21-16(23)24-17(3,4)5/h6-8H,1-5H3,(H,20,22)(H,19,21,23)
InChIKeySJPLYTIBINMQTC-UHFFFAOYSA-N
MW381.89 g/mol
LogP5.01
Rot. Bonds3

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

tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 130442324) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
PubChem CID130442324
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Nametert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1ccc(Cl)c(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C)c1
InChIInChI=1S/C17H20ClN3O3S/c1-9-6-7-11(18)12(8-9)20-14(22)13-10(2)19-15(25-13)21-16(23)24-17(3,4)5/h6-8H,1-5H3,(H,20,22)(H,19,21,23)
InChIKeySJPLYTIBINMQTC-UHFFFAOYSA-N
XLogP5.01
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.89
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-methyl-5-[(2-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate
CID 11290976
tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
CID 89009805
tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
CID 21137696
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
2-[(4-chlorophenyl)carbamoylamino]-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16897658
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
tert-butyl N-[2-chloro-5-(methylcarbamoyl)phenyl]carbamate
CID 65142598
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
N-(2-chlorophenyl)-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
CID 857290
tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
3-chloro-N-(2-chloro-5-methylphenyl)-6-(ethylamino)pyridine-2-carboxamide
CID 107631276
2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 1468203

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate (CID 130442324) is tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate is Cc1ccc(Cl)c(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C)c1.
What is the InChIKey of tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is SJPLYTIBINMQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-9-6-7-11(18)12(8-9)20-14(22)13-10(2)19-15(25-13)21-16(23)24-17(3,4)5/h6-8H,1-5H3,(H,20,22)(H,19,21,23).
What are the key properties of tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 381.89 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 130442324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).