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

C20H18ClN5O2S — CID 89459646

IUPAC[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate
SMILESCc1cc(Cl)ccc1-c1nc(C)c(COC(=O)Nc2ccc3c(c2)nnn3C)s1
InChIInChI=1S/C20H18ClN5O2S/c1-11-8-13(21)4-6-15(11)19-22-12(2)18(29-19)10-28-20(27)23-14-5-7-17-16(9-14)24-25-26(17)3/h4-9H,10H2,1-3H3,(H,23,27)
InChIKeyYBMDBDGHLJIRMN-UHFFFAOYSA-N
MW427.92 g/mol
LogP5.11
Rot. Bonds4

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

[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate (PubChem CID 89459646) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate
PubChem CID89459646
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate
SMILESCc1cc(Cl)ccc1-c1nc(C)c(COC(=O)Nc2ccc3c(c2)nnn3C)s1
InChIInChI=1S/C20H18ClN5O2S/c1-11-8-13(21)4-6-15(11)19-22-12(2)18(29-19)10-28-20(27)23-14-5-7-17-16(9-14)24-25-26(17)3/h4-9H,10H2,1-3H3,(H,23,27)
InChIKeyYBMDBDGHLJIRMN-UHFFFAOYSA-N
XLogP5.11
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.92
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate?
The IUPAC name of [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate (CID 89459646) is [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate.
What is the SMILES notation for [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate?
The canonical SMILES for [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate is Cc1cc(Cl)ccc1-c1nc(C)c(COC(=O)Nc2ccc3c(c2)nnn3C)s1.
What is the InChIKey of [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate?
The InChIKey is YBMDBDGHLJIRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-11-8-13(21)4-6-15(11)19-22-12(2)18(29-19)10-28-20(27)23-14-5-7-17-16(9-14)24-25-26(17)3/h4-9H,10H2,1-3H3,(H,23,27).
What are the key properties of [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate?
[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate has a molecular weight of 427.92 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate is sourced from PubChem (CID 89459646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).