N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide

C21H18ClN5OS — CID 23646368

IUPACN-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(C)n1
InChIInChI=1S/C21H18ClN5OS/c1-11-5-4-6-15(22)19(11)27-20(28)14-7-8-16-17(10-14)29-21(25-16)26-18-9-12(2)23-13(3)24-18/h4-10H,1-3H3,(H,27,28)(H,23,24,25,26)
InChIKeyMPSLLCQEAHPHNF-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.66
Rot. Bonds4

About N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 23646368) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide
PubChem CID23646368
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(C)n1
InChIInChI=1S/C21H18ClN5OS/c1-11-5-4-6-15(22)19(11)27-20(28)14-7-8-16-17(10-14)29-21(25-16)26-18-9-12(2)23-13(3)24-18/h4-10H,1-3H3,(H,27,28)(H,23,24,25,26)
InChIKeyMPSLLCQEAHPHNF-UHFFFAOYSA-N
XLogP5.66
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide (CID 23646368) is N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide is Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(C)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is MPSLLCQEAHPHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-11-5-4-6-15(22)19(11)27-20(28)14-7-8-16-17(10-14)29-21(25-16)26-18-9-12(2)23-13(3)24-18/h4-10H,1-3H3,(H,27,28)(H,23,24,25,26).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 423.93 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 23646368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).