(2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid

C16H18N2O4S — CID 135748434

IUPAC(2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid
SMILESO=C1N/C(=N/[C@H](C(=O)O)C2CCCCC2)S/C1=C/c1ccco1
InChIInChI=1S/C16H18N2O4S/c19-14-12(9-11-7-4-8-22-11)23-16(18-14)17-13(15(20)21)10-5-2-1-3-6-10/h4,7-10,13H,1-3,5-6H2,(H,20,21)(H,17,18,19)/b12-9+/t13-/m0/s1
InChIKeyNWJFNOJMQJWNSR-SRXBQZRASA-N
MW334.40 g/mol
LogP2.87
Rot. Bonds4

About (2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid

(2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid (PubChem CID 135748434) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid
PubChem CID135748434
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid
SMILESO=C1N/C(=N/[C@H](C(=O)O)C2CCCCC2)S/C1=C/c1ccco1
InChIInChI=1S/C16H18N2O4S/c19-14-12(9-11-7-4-8-22-11)23-16(18-14)17-13(15(20)21)10-5-2-1-3-6-10/h4,7-10,13H,1-3,5-6H2,(H,20,21)(H,17,18,19)/b12-9+/t13-/m0/s1
InChIKeyNWJFNOJMQJWNSR-SRXBQZRASA-N
XLogP2.87
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(5Z)-5-(furan-2-ylmethylidene)-2-(2-hydroxyethylimino)-1,3-thiazolidin-4-one
CID 137004547
3-[[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135935100
N-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 136884250
(5Z)-2-(4-anilinophenyl)imino-5-(furan-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 137165846
2-[[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 135935059
3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135670358
3-[[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483100
(5Z)-1-cyclohexyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2288276
(5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135399963
2-cyclohexylimino-5-[[5-(methoxymethyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136515422
cyclohexyl 2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2793259
(2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
CID 41029220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid (CID 135748434) is (2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid is O=C1N/C(=N/[C@H](C(=O)O)C2CCCCC2)S/C1=C/c1ccco1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid?
The InChIKey is NWJFNOJMQJWNSR-SRXBQZRASA-N. The full InChI is InChI=1S/C16H18N2O4S/c19-14-12(9-11-7-4-8-22-11)23-16(18-14)17-13(15(20)21)10-5-2-1-3-6-10/h4,7-10,13H,1-3,5-6H2,(H,20,21)(H,17,18,19)/b12-9+/t13-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid has a molecular weight of 334.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid is sourced from PubChem (CID 135748434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).