(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide

C15H17N3O4S — CID 108843382

IUPAC(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O4S/c1-10-6-13(19)2-3-14(10)18-15(20)11(7-16)8-17-12-4-5-23(21,22)9-12/h2-3,6,8,12,17,19H,4-5,9H2,1H3,(H,18,20)/b11-8-
InChIKeyLDZMMHKMUUMWLH-FLIBITNWSA-N
MW335.39 g/mol
LogP0.82
Rot. Bonds4

About (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide (PubChem CID 108843382) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
PubChem CID108843382
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O4S/c1-10-6-13(19)2-3-14(10)18-15(20)11(7-16)8-17-12-4-5-23(21,22)9-12/h2-3,6,8,12,17,19H,4-5,9H2,1H3,(H,18,20)/b11-8-
InChIKeyLDZMMHKMUUMWLH-FLIBITNWSA-N
XLogP0.82
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108850092
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108823711
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850838
4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid
CID 108823338
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108827811
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843486
butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate
CID 108856050
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108852320
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108843376
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843281
(Z)-3-(4-anilinoanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843368
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108839703

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide (CID 108843382) is (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide is Cc1cc(O)ccc1NC(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The InChIKey is LDZMMHKMUUMWLH-FLIBITNWSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-10-6-13(19)2-3-14(10)18-15(20)11(7-16)8-17-12-4-5-23(21,22)9-12/h2-3,6,8,12,17,19H,4-5,9H2,1H3,(H,18,20)/b11-8-.
What are the key properties of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide has a molecular weight of 335.39 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108843382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).