2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide

C19H22ClN3O2S — CID 100788132

IUPAC2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCOCCN(Cc1cccn1C(C)C)C(=O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C19H22ClN3O2S/c1-13(2)23-8-4-5-15(23)12-22(9-10-25-3)18(24)14-6-7-16-17(11-14)26-19(20)21-16/h4-8,11,13H,9-10,12H2,1-3H3
InChIKeyWHCZGICXXODUMK-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.62
Rot. Bonds7

About 2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide

2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 100788132) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is 2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID100788132
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCOCCN(Cc1cccn1C(C)C)C(=O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C19H22ClN3O2S/c1-13(2)23-8-4-5-15(23)12-22(9-10-25-3)18(24)14-6-7-16-17(11-14)26-19(20)21-16/h4-8,11,13H,9-10,12H2,1-3H3
InChIKeyWHCZGICXXODUMK-UHFFFAOYSA-N
XLogP4.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 100788064
2-chloro-N-(1-methoxypropan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 133167344
2-chloro-N-cyclopentyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 100787805
3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3941694
2-[(2-chloro-1,3-benzothiazole-6-carbonyl)-(furan-2-ylmethyl)amino]acetic acid
CID 100787872
N-butan-2-yl-3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4665643
3-chloro-N-(2-methoxyethyl)-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3448969
N-(furan-3-ylmethyl)-N-(2-methoxyethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 71803965
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
CID 3913591
4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4636812
2-chloro-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-carboxamide
CID 100787147
4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3987815

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide (CID 100788132) is 2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide is COCCN(Cc1cccn1C(C)C)C(=O)c1ccc2nc(Cl)sc2c1.
What is the InChIKey of 2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is WHCZGICXXODUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-13(2)23-8-4-5-15(23)12-22(9-10-25-3)18(24)14-6-7-16-17(11-14)26-19(20)21-16/h4-8,11,13H,9-10,12H2,1-3H3.
What are the key properties of 2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide?
2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 391.92 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 100788132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).