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

C21H18ClN3O2S2 — CID 89456309

IUPAC[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate
SMILESCc1nc2cc(NC(=O)OCc3sc(-c4ccc(Cl)cc4C)nc3C)ccc2s1
InChIInChI=1S/C21H18ClN3O2S2/c1-11-8-14(22)4-6-16(11)20-23-12(2)19(29-20)10-27-21(26)25-15-5-7-18-17(9-15)24-13(3)28-18/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyYXCRFWFCZRNYIH-UHFFFAOYSA-N
MW443.98 g/mol
LogP6.75
Rot. Bonds4

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

[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate (PubChem CID 89456309) has the molecular formula C21H18ClN3O2S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate
PubChem CID89456309
Molecular FormulaC21H18ClN3O2S2
Molecular Weight443.98 g/mol
Exact Mass443.05
IUPAC Name[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate
SMILESCc1nc2cc(NC(=O)OCc3sc(-c4ccc(Cl)cc4C)nc3C)ccc2s1
InChIInChI=1S/C21H18ClN3O2S2/c1-11-8-14(22)4-6-16(11)20-23-12(2)19(29-20)10-27-21(26)25-15-5-7-18-17(9-15)24-13(3)28-18/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyYXCRFWFCZRNYIH-UHFFFAOYSA-N
XLogP6.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzotriazol-5-yl)carbamate
CID 89459646
[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-yl)carbamate
CID 89459678
[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate
CID 89459685
[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylindazol-5-yl)carbamate
CID 89459688
3-fluoro-4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide
CID 11301035
2-hydroxyethyl N-(2-methyl-1,3-benzothiazol-6-yl)carbamate
CID 79346478
6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45192877
5-chloro-2-methyl-1,3-benzothiazole;methane
CID 163804732
3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
CID 110442147
2-(4-chloro-2,6-dimethylphenoxy)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 7915180
1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea
CID 142259708
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide
CID 90504523

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate?
The IUPAC name of [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate (CID 89456309) is [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate.
What is the SMILES notation for [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate?
The canonical SMILES for [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate is Cc1nc2cc(NC(=O)OCc3sc(-c4ccc(Cl)cc4C)nc3C)ccc2s1.
What is the InChIKey of [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate?
The InChIKey is YXCRFWFCZRNYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S2/c1-11-8-14(22)4-6-16(11)20-23-12(2)19(29-20)10-27-21(26)25-15-5-7-18-17(9-15)24-13(3)28-18/h4-9H,10H2,1-3H3,(H,25,26).
What are the key properties of [2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate?
[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate has a molecular weight of 443.98 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methyl-1,3-benzothiazol-5-yl)carbamate is sourced from PubChem (CID 89456309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).