2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid

C15H15N3O7S2 — CID 108789088

IUPAC2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1)C(=O)O
InChIInChI=1S/C15H15N3O7S2/c19-12(17-11(14(22)23)7-13(20)21)6-9-8-26-15(16-9)18-27(24,25)10-4-2-1-3-5-10/h1-5,8,11H,6-7H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)
InChIKeyCBNBLNIAYKRCQY-UHFFFAOYSA-N
MW413.43 g/mol
LogP0.53
Rot. Bonds9

About 2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid

2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid (PubChem CID 108789088) has the molecular formula C15H15N3O7S2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid
PubChem CID108789088
Molecular FormulaC15H15N3O7S2
Molecular Weight413.43 g/mol
Exact Mass413.04
IUPAC Name2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1)C(=O)O
InChIInChI=1S/C15H15N3O7S2/c19-12(17-11(14(22)23)7-13(20)21)6-9-8-26-15(16-9)18-27(24,25)10-4-2-1-3-5-10/h1-5,8,11H,6-7H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)
InChIKeyCBNBLNIAYKRCQY-UHFFFAOYSA-N
XLogP0.53
TPSA162.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid with MolForge

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Related Compounds

11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid
CID 108789111
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-(3,4-dichlorophenyl)acetamide
CID 41231527
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 16802205
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-(3-bromophenyl)acetamide
CID 41231504
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 108802061
3-hydroxy-2-[[2-[2-(methanesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 43357669
4-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]butanoic acid
CID 80655396
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide
CID 11223125
2-[2-[(3-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 81264697
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 108789115
ethyl 2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 108802089
2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87546649

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid (CID 108789088) is 2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid is O=C(O)CC(NC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid?
The InChIKey is CBNBLNIAYKRCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O7S2/c19-12(17-11(14(22)23)7-13(20)21)6-9-8-26-15(16-9)18-27(24,25)10-4-2-1-3-5-10/h1-5,8,11H,6-7H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23).
What are the key properties of 2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid?
2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid has a molecular weight of 413.43 g/mol, XLogP of 0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid is sourced from PubChem (CID 108789088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).