2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid

C23H15Cl2N5O4S2 — CID 59277220

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(ccn2-c2cc(-c3nccs3)cnn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H15Cl2N5O4S2/c24-16-9-17(25)11-19(10-16)36(33,34)30(13-22(31)32)18-1-2-20-14(7-18)3-5-29(20)21-8-15(12-27-28-21)23-26-4-6-35-23/h1-12H,13H2,(H,31,32)
InChIKeyMAVVEVOQGYBKQQ-UHFFFAOYSA-N
MW560.44 g/mol
LogP5.13
Rot. Bonds7

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid (PubChem CID 59277220) has the molecular formula C23H15Cl2N5O4S2 and a molecular weight of 560.44 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid
PubChem CID59277220
Molecular FormulaC23H15Cl2N5O4S2
Molecular Weight560.44 g/mol
Exact Mass558.99
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(ccn2-c2cc(-c3nccs3)cnn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H15Cl2N5O4S2/c24-16-9-17(25)11-19(10-16)36(33,34)30(13-22(31)32)18-1-2-20-14(7-18)3-5-29(20)21-8-15(12-27-28-21)23-26-4-6-35-23/h1-12H,13H2,(H,31,32)
InChIKeyMAVVEVOQGYBKQQ-UHFFFAOYSA-N
XLogP5.13
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.44
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid (CID 59277220) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid is O=C(O)CN(c1ccc2c(ccn2-c2cc(-c3nccs3)cnn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
The InChIKey is MAVVEVOQGYBKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N5O4S2/c24-16-9-17(25)11-19(10-16)36(33,34)30(13-22(31)32)18-1-2-20-14(7-18)3-5-29(20)21-8-15(12-27-28-21)23-26-4-6-35-23/h1-12H,13H2,(H,31,32).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid has a molecular weight of 560.44 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,3-thiazol-2-yl)pyridazin-3-yl]indol-5-yl]amino]acetic acid is sourced from PubChem (CID 59277220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).