potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate

C24H26KN7O5S — CID 54698683

IUPACpotassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate
SMILESCCCNC(=O)/C=C(\O)c1cc(NC(=O)c2ccc(-n3[nH]nnc3=S)cc2)ccc1N(CC)CC(=O)[O-].[K+]
InChIInChI=1S/C24H27N7O5S.K/c1-3-11-25-21(33)13-20(32)18-12-16(7-10-19(18)30(4-2)14-22(34)35)26-23(36)15-5-8-17(9-6-15)31-24(37)27-28-29-31;/h5-10,12-13,32H,3-4,11,14H2,1-2H3,(H,25,33)(H,26,36)(H,34,35)(H,27,29,37);/q;+1/p-1/b20-13-;
InChIKeyRHTZWKBDRCBYIR-MASIZSFYSA-M
MW563.68 g/mol
LogP-1.42
Rot. Bonds11

About potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate

potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate (PubChem CID 54698683) has the molecular formula C24H26KN7O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate.

Molecular Properties

Compound Namepotassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate
PubChem CID54698683
Molecular FormulaC24H26KN7O5S
Molecular Weight563.68 g/mol
Exact Mass563.14
IUPAC Namepotassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate
SMILESCCCNC(=O)/C=C(\O)c1cc(NC(=O)c2ccc(-n3[nH]nnc3=S)cc2)ccc1N(CC)CC(=O)[O-].[K+]
InChIInChI=1S/C24H27N7O5S.K/c1-3-11-25-21(33)13-20(32)18-12-16(7-10-19(18)30(4-2)14-22(34)35)26-23(36)15-5-8-17(9-6-15)31-24(37)27-28-29-31;/h5-10,12-13,32H,3-4,11,14H2,1-2H3,(H,25,33)(H,26,36)(H,34,35)(H,27,29,37);/q;+1/p-1/b20-13-;
InChIKeyRHTZWKBDRCBYIR-MASIZSFYSA-M
XLogP-1.42
TPSA168.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate with MolForge

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Related Compounds

N-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]hexanamide
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N-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]hexadecanamide
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N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid
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2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid
CID 72520185
5-[(4-chlorobenzoyl)amino]-2-(dimethylamino)-N-propylbenzamide
CID 3943330
5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060792
1-N,4-N-bis[4-(propylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 17219360
2-(dimethylamino)-N,N-diethyl-5-[(4-ethylbenzoyl)amino]benzamide
CID 5021314
4-(3-methylbut-2-enoylamino)-N-propylbenzamide
CID 47312802
N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide
CID 59814910
N-[3-amino-4-(diethylamino)phenyl]-4-chlorobenzamide
CID 91676407
3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide
CID 109050428

Frequently Asked Questions

What is the IUPAC name of potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate?
The IUPAC name of potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate (CID 54698683) is potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate.
What is the SMILES notation for potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate?
The canonical SMILES for potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate is CCCNC(=O)/C=C(\O)c1cc(NC(=O)c2ccc(-n3[nH]nnc3=S)cc2)ccc1N(CC)CC(=O)[O-].[K+].
What is the InChIKey of potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate?
The InChIKey is RHTZWKBDRCBYIR-MASIZSFYSA-M. The full InChI is InChI=1S/C24H27N7O5S.K/c1-3-11-25-21(33)13-20(32)18-12-16(7-10-19(18)30(4-2)14-22(34)35)26-23(36)15-5-8-17(9-6-15)31-24(37)27-28-29-31;/h5-10,12-13,32H,3-4,11,14H2,1-2H3,(H,25,33)(H,26,36)(H,34,35)(H,27,29,37);/q;+1/p-1/b20-13-;.
What are the key properties of potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate?
potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate has a molecular weight of 563.68 g/mol, XLogP of -1.42, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[N-ethyl-2-[(Z)-1-hydroxy-3-oxo-3-(propylamino)prop-1-enyl]-4-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]anilino]acetate is sourced from PubChem (CID 54698683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).