N-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide

C21H23ClN4O2S — CID 22634192

IUPACN-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCCC(C)(C)NC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1
InChIInChI=1S/C21H23ClN4O2S/c1-5-21(3,4)26-19(28)25-20-23-15-10-9-13(11-16(15)29-20)18(27)24-17-12(2)7-6-8-14(17)22/h6-11H,5H2,1-4H3,(H,24,27)(H2,23,25,26,28)
InChIKeyLRERLLZYIBTVDW-UHFFFAOYSA-N
MW430.96 g/mol
LogP5.82
Rot. Bonds5

About N-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634192) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID22634192
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC NameN-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCCC(C)(C)NC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1
InChIInChI=1S/C21H23ClN4O2S/c1-5-21(3,4)26-19(28)25-20-23-15-10-9-13(11-16(15)29-20)18(27)24-17-12(2)7-6-8-14(17)22/h6-11H,5H2,1-4H3,(H,24,27)(H2,23,25,26,28)
InChIKeyLRERLLZYIBTVDW-UHFFFAOYSA-N
XLogP5.82
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (CID 22634192) is N-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is CCC(C)(C)NC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is LRERLLZYIBTVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-5-21(3,4)26-19(28)25-20-23-15-10-9-13(11-16(15)29-20)18(27)24-17-12(2)7-6-8-14(17)22/h6-11H,5H2,1-4H3,(H,24,27)(H2,23,25,26,28).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 430.96 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-(2-methylbutan-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).