4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide

C28H23N5O7S2 — CID 44591139

IUPAC4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(C(=O)c5ccccc5)c(O)n(O)c4c3)cc2)s1
InChIInChI=1S/C28H23N5O7S2/c1-15-27(41-28(29-15)30-16(2)34)42(39,40)32-19-10-8-18(9-11-19)25(36)31-20-12-13-21-22(14-20)33(38)26(37)23(21)24(35)17-6-4-3-5-7-17/h3-14,32,37-38H,1-2H3,(H,31,36)(H,29,30,34)
InChIKeyOQWFVJWNCZPDJX-UHFFFAOYSA-N
MW605.65 g/mol
LogP4.59
Rot. Bonds8

About 4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide

4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide (PubChem CID 44591139) has the molecular formula C28H23N5O7S2 and a molecular weight of 605.65 g/mol. Its IUPAC name is 4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide.

Molecular Properties

Compound Name4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide
PubChem CID44591139
Molecular FormulaC28H23N5O7S2
Molecular Weight605.65 g/mol
Exact Mass605.10
IUPAC Name4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(C(=O)c5ccccc5)c(O)n(O)c4c3)cc2)s1
InChIInChI=1S/C28H23N5O7S2/c1-15-27(41-28(29-15)30-16(2)34)42(39,40)32-19-10-8-18(9-11-19)25(36)31-20-12-13-21-22(14-20)33(38)26(37)23(21)24(35)17-6-4-3-5-7-17/h3-14,32,37-38H,1-2H3,(H,31,36)(H,29,30,34)
InChIKeyOQWFVJWNCZPDJX-UHFFFAOYSA-N
XLogP4.59
TPSA179.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.65
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide?
The IUPAC name of 4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide (CID 44591139) is 4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide.
What is the SMILES notation for 4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide?
The canonical SMILES for 4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide is CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(C(=O)c5ccccc5)c(O)n(O)c4c3)cc2)s1.
What is the InChIKey of 4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide?
The InChIKey is OQWFVJWNCZPDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O7S2/c1-15-27(41-28(29-15)30-16(2)34)42(39,40)32-19-10-8-18(9-11-19)25(36)31-20-12-13-21-22(14-20)33(38)26(37)23(21)24(35)17-6-4-3-5-7-17/h3-14,32,37-38H,1-2H3,(H,31,36)(H,29,30,34).
What are the key properties of 4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide?
4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide has a molecular weight of 605.65 g/mol, XLogP of 4.59, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-(3-benzoyl-1,2-dihydroxyindol-6-yl)benzamide is sourced from PubChem (CID 44591139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).