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2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C22H18ClN3O4S — CID 118738150

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(Cl)cc1Cc1c[nH]c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc12
InChIInChI=1S/C22H18ClN3O4S/c1-30-19-5-3-15(23)7-13(19)6-14-10-24-18-4-2-12(8-17(14)18)21(29)26-22-25-16(11-31-22)9-20(27)28/h2-5,7-8,10-11,24H,6,9H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyNVCZPWONEXDQIL-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.76
Rot. Bonds7

About 2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 118738150) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is 2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID118738150
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC Name2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(Cl)cc1Cc1c[nH]c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc12
InChIInChI=1S/C22H18ClN3O4S/c1-30-19-5-3-15(23)7-13(19)6-14-10-24-18-4-2-12(8-17(14)18)21(29)26-22-25-16(11-31-22)9-20(27)28/h2-5,7-8,10-11,24H,6,9H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyNVCZPWONEXDQIL-UHFFFAOYSA-N
XLogP4.76
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 118738150) is 2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is COc1ccc(Cl)cc1Cc1c[nH]c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc12.
What is the InChIKey of 2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is NVCZPWONEXDQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-30-19-5-3-15(23)7-13(19)6-14-10-24-18-4-2-12(8-17(14)18)21(29)26-22-25-16(11-31-22)9-20(27)28/h2-5,7-8,10-11,24H,6,9H2,1H3,(H,27,28)(H,25,26,29).
What are the key properties of 2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 455.92 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1H-indole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 118738150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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