(Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid

C15H17N3O6S — CID 88735376

IUPAC(Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid
SMILESO=C(S)C/C=C\C(=O)NCCNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O6S/c19-13(2-1-3-14(20)25)16-8-9-17-15(21)24-10-11-4-6-12(7-5-11)18(22)23/h1-2,4-7H,3,8-10H2,(H,16,19)(H,17,21)(H,20,25)/b2-1-
InChIKeyCRXFCXHMUDLKQK-UPHRSURJSA-N
MW367.38 g/mol
LogP1.34
Rot. Bonds9

About (Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid

(Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid (PubChem CID 88735376) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is (Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid.

Molecular Properties

Compound Name(Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid
PubChem CID88735376
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name(Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid
SMILESO=C(S)C/C=C\C(=O)NCCNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O6S/c19-13(2-1-3-14(20)25)16-8-9-17-15(21)24-10-11-4-6-12(7-5-11)18(22)23/h1-2,4-7H,3,8-10H2,(H,16,19)(H,17,21)(H,20,25)/b2-1-
InChIKeyCRXFCXHMUDLKQK-UPHRSURJSA-N
XLogP1.34
TPSA127.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate
CID 66606031
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate
CID 70512466
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate
CID 88722537
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid?
The IUPAC name of (Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid (CID 88735376) is (Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid.
What is the SMILES notation for (Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid?
The canonical SMILES for (Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid is O=C(S)C/C=C\C(=O)NCCNC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid?
The InChIKey is CRXFCXHMUDLKQK-UPHRSURJSA-N. The full InChI is InChI=1S/C15H17N3O6S/c19-13(2-1-3-14(20)25)16-8-9-17-15(21)24-10-11-4-6-12(7-5-11)18(22)23/h1-2,4-7H,3,8-10H2,(H,16,19)(H,17,21)(H,20,25)/b2-1-.
What are the key properties of (Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid?
(Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid has a molecular weight of 367.38 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid is sourced from PubChem (CID 88735376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).