3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid

C19H19Cl2N7O6S2 — CID 22614643

IUPAC3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)NC(CC(=O)O)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)s1
InChIInChI=1S/C19H19Cl2N7O6S2/c1-9-18(35-19(22-9)23-10(2)29)36(33,34)26-14(7-17(31)32)15(30)8-28-25-16(24-27-28)6-11-12(20)4-3-5-13(11)21/h3-5,14,26H,6-8H2,1-2H3,(H,31,32)(H,22,23,29)
InChIKeyCCXOEJDXAHPBQN-UHFFFAOYSA-N
MW576.44 g/mol
LogP1.68
Rot. Bonds11

About 3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid

3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid (PubChem CID 22614643) has the molecular formula C19H19Cl2N7O6S2 and a molecular weight of 576.44 g/mol. Its IUPAC name is 3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid
PubChem CID22614643
Molecular FormulaC19H19Cl2N7O6S2
Molecular Weight576.44 g/mol
Exact Mass575.02
IUPAC Name3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)NC(CC(=O)O)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)s1
InChIInChI=1S/C19H19Cl2N7O6S2/c1-9-18(35-19(22-9)23-10(2)29)36(33,34)26-14(7-17(31)32)15(30)8-28-25-16(24-27-28)6-11-12(20)4-3-5-13(11)21/h3-5,14,26H,6-8H2,1-2H3,(H,31,32)(H,22,23,29)
InChIKeyCCXOEJDXAHPBQN-UHFFFAOYSA-N
XLogP1.68
TPSA186.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.44
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid?
The IUPAC name of 3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid (CID 22614643) is 3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid.
What is the SMILES notation for 3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid?
The canonical SMILES for 3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid is CC(=O)Nc1nc(C)c(S(=O)(=O)NC(CC(=O)O)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)s1.
What is the InChIKey of 3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid?
The InChIKey is CCXOEJDXAHPBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N7O6S2/c1-9-18(35-19(22-9)23-10(2)29)36(33,34)26-14(7-17(31)32)15(30)8-28-25-16(24-27-28)6-11-12(20)4-3-5-13(11)21/h3-5,14,26H,6-8H2,1-2H3,(H,31,32)(H,22,23,29).
What are the key properties of 3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid?
3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid has a molecular weight of 576.44 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid is sourced from PubChem (CID 22614643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).