lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride

C16H17Cl2LiN4O3S — CID 173076793

IUPAClithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride
SMILESCc1nc(N2C[C@@H]3C(NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H]3C2)sc1C(=O)O.[H-].[Li+]
InChIInChI=1S/C16H16Cl2N4O3S.Li.H/c1-5-9(17)10(18)12(19-5)14(23)21-11-7-3-22(4-8(7)11)16-20-6(2)13(26-16)15(24)25;;/h7-8,11,19H,3-4H2,1-2H3,(H,21,23)(H,24,25);;/q;+1;-1/t7-,8+,11?;;
InChIKeyCSEQJROQENSYGO-FOQNJRCASA-N
MW423.25 g/mol
LogP0.07
Rot. Bonds4

About lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride

lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride (PubChem CID 173076793) has the molecular formula C16H17Cl2LiN4O3S and a molecular weight of 423.25 g/mol. Its IUPAC name is lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride.

Molecular Properties

Compound Namelithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride
PubChem CID173076793
Molecular FormulaC16H17Cl2LiN4O3S
Molecular Weight423.25 g/mol
Exact Mass422.06
IUPAC Namelithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride
SMILESCc1nc(N2C[C@@H]3C(NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H]3C2)sc1C(=O)O.[H-].[Li+]
InChIInChI=1S/C16H16Cl2N4O3S.Li.H/c1-5-9(17)10(18)12(19-5)14(23)21-11-7-3-22(4-8(7)11)16-20-6(2)13(26-16)15(24)25;;/h7-8,11,19H,3-4H2,1-2H3,(H,21,23)(H,24,25);;/q;+1;-1/t7-,8+,11?;;
InChIKeyCSEQJROQENSYGO-FOQNJRCASA-N
XLogP0.07
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride?
The IUPAC name of lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride (CID 173076793) is lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride.
What is the SMILES notation for lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride?
The canonical SMILES for lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride is Cc1nc(N2C[C@@H]3C(NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H]3C2)sc1C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride?
The InChIKey is CSEQJROQENSYGO-FOQNJRCASA-N. The full InChI is InChI=1S/C16H16Cl2N4O3S.Li.H/c1-5-9(17)10(18)12(19-5)14(23)21-11-7-3-22(4-8(7)11)16-20-6(2)13(26-16)15(24)25;;/h7-8,11,19H,3-4H2,1-2H3,(H,21,23)(H,24,25);;/q;+1;-1/t7-,8+,11?;;.
What are the key properties of lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride?
lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride has a molecular weight of 423.25 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride is sourced from PubChem (CID 173076793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).