1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate

C18H16N4O4S2 — CID 173489011

IUPAC1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc3ncc(C#N)c(CC(C)OS(C)(=O)=O)c3c2)S1
InChIInChI=1S/C18H16N4O4S2/c1-10(26-28(2,24)25)5-13-12(8-19)9-21-15-4-3-11(6-14(13)15)7-16-17(23)22-18(20)27-16/h3-4,6-7,9-10H,5H2,1-2H3,(H2,20,22,23)/b16-7-
InChIKeyCHFNNLXOGHTLIB-APSNUPSMSA-N
MW416.48 g/mol
LogP2.15
Rot. Bonds5

About 1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate

1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate (PubChem CID 173489011) has the molecular formula C18H16N4O4S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate.

Molecular Properties

Compound Name1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate
PubChem CID173489011
Molecular FormulaC18H16N4O4S2
Molecular Weight416.48 g/mol
Exact Mass416.06
IUPAC Name1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc3ncc(C#N)c(CC(C)OS(C)(=O)=O)c3c2)S1
InChIInChI=1S/C18H16N4O4S2/c1-10(26-28(2,24)25)5-13-12(8-19)9-21-15-4-3-11(6-14(13)15)7-16-17(23)22-18(20)27-16/h3-4,6-7,9-10H,5H2,1-2H3,(H2,20,22,23)/b16-7-
InChIKeyCHFNNLXOGHTLIB-APSNUPSMSA-N
XLogP2.15
TPSA133.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 171129134
4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile
CID 135461420
(5E)-2-imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 168510639
5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 136525591
6-[(2-methylsulfanyl-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
CID 76823853
6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
CID 73009367
6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-1-ylidene)methyl]-4-(2-methoxyethoxy)quinoline-3-carbonitrile
CID 173114789
4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile
CID 136658652
(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135634856
5-(dibenzofuran-2-ylmethylidene)-2-imino-1,3-thiazolidin-4-one
CID 140682660
(5Z)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 173294551
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
CID 171127983

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate?
The IUPAC name of 1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate (CID 173489011) is 1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate.
What is the SMILES notation for 1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate?
The canonical SMILES for 1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate is [H]/N=C1\NC(=O)/C(=C/c2ccc3ncc(C#N)c(CC(C)OS(C)(=O)=O)c3c2)S1.
What is the InChIKey of 1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate?
The InChIKey is CHFNNLXOGHTLIB-APSNUPSMSA-N. The full InChI is InChI=1S/C18H16N4O4S2/c1-10(26-28(2,24)25)5-13-12(8-19)9-21-15-4-3-11(6-14(13)15)7-16-17(23)22-18(20)27-16/h3-4,6-7,9-10H,5H2,1-2H3,(H2,20,22,23)/b16-7-.
What are the key properties of 1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate?
1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate has a molecular weight of 416.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-6-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]propan-2-yl methanesulfonate is sourced from PubChem (CID 173489011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).