2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C23H18N4O4S3 — CID 76902974

IUPAC2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C23H18N4O4S3/c1-31-15-5-7-16(8-6-15)33-17-9-10-19(34-18-4-2-3-11-24-18)26-21(17)22(30)27-23-25-14(13-32-23)12-20(28)29/h2-11,13H,12H2,1H3,(H,28,29)(H,25,27,30)
InChIKeyXWVLMYWQBFKPTP-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.12
Rot. Bonds9

About 2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 76902974) has the molecular formula C23H18N4O4S3 and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID76902974
Molecular FormulaC23H18N4O4S3
Molecular Weight510.62 g/mol
Exact Mass510.05
IUPAC Name2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C23H18N4O4S3/c1-31-15-5-7-16(8-6-15)33-17-9-10-19(34-18-4-2-3-11-24-18)26-21(17)22(30)27-23-25-14(13-32-23)12-20(28)29/h2-11,13H,12H2,1H3,(H,28,29)(H,25,27,30)
InChIKeyXWVLMYWQBFKPTP-UHFFFAOYSA-N
XLogP5.12
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 76902974) is 2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is XWVLMYWQBFKPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S3/c1-31-15-5-7-16(8-6-15)33-17-9-10-19(34-18-4-2-3-11-24-18)26-21(17)22(30)27-23-25-14(13-32-23)12-20(28)29/h2-11,13H,12H2,1H3,(H,28,29)(H,25,27,30).
What are the key properties of 2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 510.62 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 76902974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).