2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid

C18H21N3O3S — CID 25196479

IUPAC2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(N[C@H]2CCOC2)c2[nH]c(C3=NC(CC(=O)O)CS3)cc2c1
InChIInChI=1S/C18H21N3O3S/c1-10-4-11-6-15(18-20-13(9-25-18)7-16(22)23)21-17(11)14(5-10)19-12-2-3-24-8-12/h4-6,12-13,19,21H,2-3,7-9H2,1H3,(H,22,23)/t12-,13?/m0/s1
InChIKeyFBPKPRZFVXTWQN-UEWDXFNNSA-N
MW359.45 g/mol
LogP3.01
Rot. Bonds5

About 2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid

2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (PubChem CID 25196479) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
PubChem CID25196479
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(N[C@H]2CCOC2)c2[nH]c(C3=NC(CC(=O)O)CS3)cc2c1
InChIInChI=1S/C18H21N3O3S/c1-10-4-11-6-15(18-20-13(9-25-18)7-16(22)23)21-17(11)14(5-10)19-12-2-3-24-8-12/h4-6,12-13,19,21H,2-3,7-9H2,1H3,(H,22,23)/t12-,13?/m0/s1
InChIKeyFBPKPRZFVXTWQN-UEWDXFNNSA-N
XLogP3.01
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (CID 25196479) is 2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is Cc1cc(N[C@H]2CCOC2)c2[nH]c(C3=NC(CC(=O)O)CS3)cc2c1.
What is the InChIKey of 2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The InChIKey is FBPKPRZFVXTWQN-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-10-4-11-6-15(18-20-13(9-25-18)7-16(22)23)21-17(11)14(5-10)19-12-2-3-24-8-12/h4-6,12-13,19,21H,2-3,7-9H2,1H3,(H,22,23)/t12-,13?/m0/s1.
What are the key properties of 2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid has a molecular weight of 359.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 25196479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).