2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C15H15ClN4O5S — CID 108846633

IUPAC2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C15H15ClN4O5S/c1-26-5-4-12(15(22)23)19-14(21)9(7-17)8-18-13-6-10(20(24)25)2-3-11(13)16/h2-3,6,8,12,18H,4-5H2,1H3,(H,19,21)(H,22,23)/b9-8-
InChIKeySIOPVCYSJCDXQP-HJWRWDBZSA-N
MW398.83 g/mol
LogP2.39
Rot. Bonds9

About 2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846633) has the molecular formula C15H15ClN4O5S and a molecular weight of 398.83 g/mol. Its IUPAC name is 2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846633
Molecular FormulaC15H15ClN4O5S
Molecular Weight398.83 g/mol
Exact Mass398.05
IUPAC Name2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C15H15ClN4O5S/c1-26-5-4-12(15(22)23)19-14(21)9(7-17)8-18-13-6-10(20(24)25)2-3-11(13)16/h2-3,6,8,12,18H,4-5H2,1H3,(H,19,21)(H,22,23)/b9-8-
InChIKeySIOPVCYSJCDXQP-HJWRWDBZSA-N
XLogP2.39
TPSA145.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846709
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide
CID 108820252
2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846826
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846847
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846833
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846650
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
(Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854083
2-[[(Z)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846626
2-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846721
2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846824
(Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839601

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846633) is 2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C(C#N)=C\Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SIOPVCYSJCDXQP-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H15ClN4O5S/c1-26-5-4-12(15(22)23)19-14(21)9(7-17)8-18-13-6-10(20(24)25)2-3-11(13)16/h2-3,6,8,12,18H,4-5H2,1H3,(H,19,21)(H,22,23)/b9-8-.
What are the key properties of 2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 398.83 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).