N-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide

C20H22ClN5O2S — CID 22634362

IUPACN-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCCN(C)C)sc2c1
InChIInChI=1S/C20H22ClN5O2S/c1-12-5-4-6-14(21)17(12)24-18(27)13-7-8-15-16(11-13)29-20(23-15)25-19(28)22-9-10-26(2)3/h4-8,11H,9-10H2,1-3H3,(H,24,27)(H2,22,23,25,28)
InChIKeyCJAFZSNVOZKRNH-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.19
Rot. Bonds6

About N-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 22634362) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
PubChem CID22634362
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCCN(C)C)sc2c1
InChIInChI=1S/C20H22ClN5O2S/c1-12-5-4-6-14(21)17(12)24-18(27)13-7-8-15-16(11-13)29-20(23-15)25-19(28)22-9-10-26(2)3/h4-8,11H,9-10H2,1-3H3,(H,24,27)(H2,22,23,25,28)
InChIKeyCJAFZSNVOZKRNH-UHFFFAOYSA-N
XLogP4.19
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.19
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-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide (CID 22634362) is N-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCCN(C)C)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is CJAFZSNVOZKRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-12-5-4-6-14(21)17(12)24-18(27)13-7-8-15-16(11-13)29-20(23-15)25-19(28)22-9-10-26(2)3/h4-8,11H,9-10H2,1-3H3,(H,24,27)(H2,22,23,25,28).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 431.95 g/mol, XLogP of 4.19, 6 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-[2-(dimethylamino)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).