(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide

C14H18N2O4S — CID 9398296

IUPAC(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESC[C@H]1C[C@H]1c1ccc(/C=N\NC(=O)[C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C14H18N2O4S/c1-9-6-12(9)13-3-2-11(20-13)7-15-16-14(17)10-4-5-21(18,19)8-10/h2-3,7,9-10,12H,4-6,8H2,1H3,(H,16,17)/b15-7-/t9-,10+,12+/m0/s1
InChIKeyAEFNUNBYDHSHCI-LWXWPFLKSA-N
MW310.38 g/mol
LogP1.29
Rot. Bonds4

About (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide

(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide (PubChem CID 9398296) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide
PubChem CID9398296
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESC[C@H]1C[C@H]1c1ccc(/C=N\NC(=O)[C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C14H18N2O4S/c1-9-6-12(9)13-3-2-11(20-13)7-15-16-14(17)10-4-5-21(18,19)8-10/h2-3,7,9-10,12H,4-6,8H2,1H3,(H,16,17)/b15-7-/t9-,10+,12+/m0/s1
InChIKeyAEFNUNBYDHSHCI-LWXWPFLKSA-N
XLogP1.29
TPSA88.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817764
tert-butyl N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamate
CID 9391101
4-fluoro-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9390659
4-hydroxy-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9391276
(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9391780
(3S)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9391784
N-[(5-methylfuran-2-yl)methylideneamino]cyclopropanecarboxamide
CID 871912
1-ethyl-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392217
1-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9392690
1-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
CID 9392340
N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 9390561
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817775

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide (CID 9398296) is (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide is C[C@H]1C[C@H]1c1ccc(/C=N\NC(=O)[C@@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is AEFNUNBYDHSHCI-LWXWPFLKSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9-6-12(9)13-3-2-11(20-13)7-15-16-14(17)10-4-5-21(18,19)8-10/h2-3,7,9-10,12H,4-6,8H2,1H3,(H,16,17)/b15-7-/t9-,10+,12+/m0/s1.
What are the key properties of (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 310.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 9398296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).