2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

C19H19N3O4S3 — CID 67487385

IUPAC2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
SMILESCCc1ccsc1S(=O)(=O)Nc1cccc2cc(C3=NCC(CC(=O)O)S3)[nH]c12
InChIInChI=1S/C19H19N3O4S3/c1-2-11-6-7-27-19(11)29(25,26)22-14-5-3-4-12-8-15(21-17(12)14)18-20-10-13(28-18)9-16(23)24/h3-8,13,21-22H,2,9-10H2,1H3,(H,23,24)
InChIKeySTRVTJVSTSEGAI-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.93
Rot. Bonds7

About 2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (PubChem CID 67487385) has the molecular formula C19H19N3O4S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
PubChem CID67487385
Molecular FormulaC19H19N3O4S3
Molecular Weight449.58 g/mol
Exact Mass449.05
IUPAC Name2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
SMILESCCc1ccsc1S(=O)(=O)Nc1cccc2cc(C3=NCC(CC(=O)O)S3)[nH]c12
InChIInChI=1S/C19H19N3O4S3/c1-2-11-6-7-27-19(11)29(25,26)22-14-5-3-4-12-8-15(21-17(12)14)18-20-10-13(28-18)9-16(23)24/h3-8,13,21-22H,2,9-10H2,1H3,(H,23,24)
InChIKeySTRVTJVSTSEGAI-UHFFFAOYSA-N
XLogP3.93
TPSA111.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (CID 67487385) is 2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is CCc1ccsc1S(=O)(=O)Nc1cccc2cc(C3=NCC(CC(=O)O)S3)[nH]c12.
What is the InChIKey of 2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The InChIKey is STRVTJVSTSEGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S3/c1-2-11-6-7-27-19(11)29(25,26)22-14-5-3-4-12-8-15(21-17(12)14)18-20-10-13(28-18)9-16(23)24/h3-8,13,21-22H,2,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid has a molecular weight of 449.58 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 67487385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).