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

C19H18N4O2S2 — CID 143660915

IUPAC2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
SMILESCN(Sc1ccccn1)c1cccc2cc(C3=NCC(CC(=O)O)S3)[nH]c12
InChIInChI=1S/C19H18N4O2S2/c1-23(27-16-7-2-3-8-20-16)15-6-4-5-12-9-14(22-18(12)15)19-21-11-13(26-19)10-17(24)25/h2-9,13,22H,10-11H2,1H3,(H,24,25)
InChIKeyAILOQKRDHPNBPW-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.04
Rot. Bonds6

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

2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (PubChem CID 143660915) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
PubChem CID143660915
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
SMILESCN(Sc1ccccn1)c1cccc2cc(C3=NCC(CC(=O)O)S3)[nH]c12
InChIInChI=1S/C19H18N4O2S2/c1-23(27-16-7-2-3-8-20-16)15-6-4-5-12-9-14(22-18(12)15)19-21-11-13(26-19)10-17(24)25/h2-9,13,22H,10-11H2,1H3,(H,24,25)
InChIKeyAILOQKRDHPNBPW-UHFFFAOYSA-N
XLogP4.04
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;N'-[[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl]-N-propylmethanimidamide
CID 143660797
N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide
CID 59135961
N-[2-[5-[(2-formylimidazol-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide
CID 89040289
N-methyl-N-[2-[5-[(3-oxopyrrolidin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide
CID 59135819
ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
CID 57476282
2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
CID 67487385
2-[2-[7-[(2-methoxyphenyl)sulfonyl-methylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 59136138
N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 57476293
(2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 59135632
2-[2-(7-amino-5-propoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
CID 59361767
N-[5-hydroxy-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide
CID 57476413
2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid
CID 59135788

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (CID 143660915) is 2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is CN(Sc1ccccn1)c1cccc2cc(C3=NCC(CC(=O)O)S3)[nH]c12.
What is the InChIKey of 2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The InChIKey is AILOQKRDHPNBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-23(27-16-7-2-3-8-20-16)15-6-4-5-12-9-14(22-18(12)15)19-21-11-13(26-19)10-17(24)25/h2-9,13,22H,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid has a molecular weight of 398.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 143660915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).