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

C21H16ClN5O2S — CID 22634235

IUPACN-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)Nc3ccccn3)sc2c1
InChIInChI=1S/C21H16ClN5O2S/c1-12-5-4-6-14(22)18(12)26-19(28)13-8-9-15-16(11-13)30-21(24-15)27-20(29)25-17-7-2-3-10-23-17/h2-11H,1H3,(H,26,28)(H2,23,24,25,27,29)
InChIKeyMKGDVCMJYVWAAG-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.55
Rot. Bonds4

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

N-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634235) has the molecular formula C21H16ClN5O2S and a molecular weight of 437.91 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID22634235
Molecular FormulaC21H16ClN5O2S
Molecular Weight437.91 g/mol
Exact Mass437.07
IUPAC NameN-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)Nc3ccccn3)sc2c1
InChIInChI=1S/C21H16ClN5O2S/c1-12-5-4-6-14(22)18(12)26-19(28)13-8-9-15-16(11-13)30-21(24-15)27-20(29)25-17-7-2-3-10-23-17/h2-11H,1H3,(H,26,28)(H2,23,24,25,27,29)
InChIKeyMKGDVCMJYVWAAG-UHFFFAOYSA-N
XLogP5.55
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (CID 22634235) is N-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)Nc3ccccn3)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is MKGDVCMJYVWAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2S/c1-12-5-4-6-14(22)18(12)26-19(28)13-8-9-15-16(11-13)30-21(24-15)27-20(29)25-17-7-2-3-10-23-17/h2-11H,1H3,(H,26,28)(H2,23,24,25,27,29).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 437.91 g/mol, XLogP of 5.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-(pyridin-2-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).