2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid

C20H20Cl2N4O4S — CID 68519747

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid
SMILESCO[C@H]1CN(c2nc3cccc(C(=O)O)c3s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C20H20Cl2N4O4S/c1-9-14(21)15(22)16(23-9)18(27)24-11-6-7-26(8-13(11)30-2)20-25-12-5-3-4-10(19(28)29)17(12)31-20/h3-5,11,13,23H,6-8H2,1-2H3,(H,24,27)(H,28,29)/t11-,13+/m1/s1
InChIKeyJWLOBYCHDYSGSJ-YPMHNXCESA-N
MW483.38 g/mol
LogP3.96
Rot. Bonds5

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid (PubChem CID 68519747) has the molecular formula C20H20Cl2N4O4S and a molecular weight of 483.38 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid
PubChem CID68519747
Molecular FormulaC20H20Cl2N4O4S
Molecular Weight483.38 g/mol
Exact Mass482.06
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid
SMILESCO[C@H]1CN(c2nc3cccc(C(=O)O)c3s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C20H20Cl2N4O4S/c1-9-14(21)15(22)16(23-9)18(27)24-11-6-7-26(8-13(11)30-2)20-25-12-5-3-4-10(19(28)29)17(12)31-20/h3-5,11,13,23H,6-8H2,1-2H3,(H,24,27)(H,28,29)/t11-,13+/m1/s1
InChIKeyJWLOBYCHDYSGSJ-YPMHNXCESA-N
XLogP3.96
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid (CID 68519747) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid is CO[C@H]1CN(c2nc3cccc(C(=O)O)c3s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid?
The InChIKey is JWLOBYCHDYSGSJ-YPMHNXCESA-N. The full InChI is InChI=1S/C20H20Cl2N4O4S/c1-9-14(21)15(22)16(23-9)18(27)24-11-6-7-26(8-13(11)30-2)20-25-12-5-3-4-10(19(28)29)17(12)31-20/h3-5,11,13,23H,6-8H2,1-2H3,(H,24,27)(H,28,29)/t11-,13+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid?
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid has a molecular weight of 483.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid is sourced from PubChem (CID 68519747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).