2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C15H17N3O4S2 — CID 157441081

IUPAC2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C(=O)CC(=O)NCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1
InChIInChI=1S/C15H17N3O4S2/c1-15(2-3-15)10(19)4-11(20)16-5-12-17-8(6-23-12)13-18-9(7-24-13)14(21)22/h7-8H,2-6H2,1H3,(H,16,20)(H,21,22)/t8-/m0/s1
InChIKeyXAPGVCSOBAYMAW-QMMMGPOBSA-N
MW367.45 g/mol
LogP1.90
Rot. Bonds7

About 2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 157441081) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID157441081
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C(=O)CC(=O)NCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1
InChIInChI=1S/C15H17N3O4S2/c1-15(2-3-15)10(19)4-11(20)16-5-12-17-8(6-23-12)13-18-9(7-24-13)14(21)22/h7-8H,2-6H2,1H3,(H,16,20)(H,21,22)/t8-/m0/s1
InChIKeyXAPGVCSOBAYMAW-QMMMGPOBSA-N
XLogP1.90
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 157441081) is 2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CC1(C(=O)CC(=O)NCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1.
What is the InChIKey of 2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XAPGVCSOBAYMAW-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-15(2-3-15)10(19)4-11(20)16-5-12-17-8(6-23-12)13-18-9(7-24-13)14(21)22/h7-8H,2-6H2,1H3,(H,16,20)(H,21,22)/t8-/m0/s1.
What are the key properties of 2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 157441081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).