2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid

C18H19N3O4S — CID 119235394

IUPAC2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid
SMILESCC12CCC(=O)N1C(C(=O)Nc1ccc3c(ccn3CC(=O)O)c1)CS2
InChIInChI=1S/C18H19N3O4S/c1-18-6-4-15(22)21(18)14(10-26-18)17(25)19-12-2-3-13-11(8-12)5-7-20(13)9-16(23)24/h2-3,5,7-8,14H,4,6,9-10H2,1H3,(H,19,25)(H,23,24)
InChIKeyFVDUXPLDOZPSLV-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.12
Rot. Bonds4

About 2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid

2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid (PubChem CID 119235394) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid
PubChem CID119235394
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid
SMILESCC12CCC(=O)N1C(C(=O)Nc1ccc3c(ccn3CC(=O)O)c1)CS2
InChIInChI=1S/C18H19N3O4S/c1-18-6-4-15(22)21(18)14(10-26-18)17(25)19-12-2-3-13-11(8-12)5-7-20(13)9-16(23)24/h2-3,5,7-8,14H,4,6,9-10H2,1H3,(H,19,25)(H,23,24)
InChIKeyFVDUXPLDOZPSLV-UHFFFAOYSA-N
XLogP2.12
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid (CID 119235394) is 2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid is CC12CCC(=O)N1C(C(=O)Nc1ccc3c(ccn3CC(=O)O)c1)CS2.
What is the InChIKey of 2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid?
The InChIKey is FVDUXPLDOZPSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-18-6-4-15(22)21(18)14(10-26-18)17(25)19-12-2-3-13-11(8-12)5-7-20(13)9-16(23)24/h2-3,5,7-8,14H,4,6,9-10H2,1H3,(H,19,25)(H,23,24).
What are the key properties of 2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid?
2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid has a molecular weight of 373.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]indol-1-yl]acetic acid is sourced from PubChem (CID 119235394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).