2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide

C20H16ClN3O2S — CID 100788180

IUPAC2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide
SMILESCOc1ccc(-n2cccc2CNC(=O)c2ccc3sc(Cl)nc3c2)cc1
InChIInChI=1S/C20H16ClN3O2S/c1-26-16-7-5-14(6-8-16)24-10-2-3-15(24)12-22-19(25)13-4-9-18-17(11-13)23-20(21)27-18/h2-11H,12H2,1H3,(H,22,25)
InChIKeyHDWHWNBBTZQYEF-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.68
Rot. Bonds5

About 2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide

2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide (PubChem CID 100788180) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide
PubChem CID100788180
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide
SMILESCOc1ccc(-n2cccc2CNC(=O)c2ccc3sc(Cl)nc3c2)cc1
InChIInChI=1S/C20H16ClN3O2S/c1-26-16-7-5-14(6-8-16)24-10-2-3-15(24)12-22-19(25)13-4-9-18-17(11-13)23-20(21)27-18/h2-11H,12H2,1H3,(H,22,25)
InChIKeyHDWHWNBBTZQYEF-UHFFFAOYSA-N
XLogP4.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide (CID 100788180) is 2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide is COc1ccc(-n2cccc2CNC(=O)c2ccc3sc(Cl)nc3c2)cc1.
What is the InChIKey of 2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is HDWHWNBBTZQYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-26-16-7-5-14(6-8-16)24-10-2-3-15(24)12-22-19(25)13-4-9-18-17(11-13)23-20(21)27-18/h2-11H,12H2,1H3,(H,22,25).
What are the key properties of 2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide?
2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 397.89 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 100788180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).