2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate

C24H24N4O4S4 — CID 159986678

IUPAC2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C1/Nc2ccccc2S1.COC(=O)C(C#N)=C(SC)SC.Nc1ccccc1S
InChIInChI=1S/C11H8N2O2S.C7H9NO2S2.C6H7NS/c1-15-11(14)7(6-12)10-13-8-4-2-3-5-9(8)16-10;1-10-6(9)5(4-8)7(11-2)12-3;7-5-3-1-2-4-6(5)8/h2-5,13H,1H3;1-3H3;1-4,8H,7H2/b10-7-;;
InChIKeyOGKQOHPLJYBFDY-QISVCDMNSA-N
MW560.75 g/mol
LogP5.29
Rot. Bonds4

About 2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate

2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate (PubChem CID 159986678) has the molecular formula C24H24N4O4S4 and a molecular weight of 560.75 g/mol. Its IUPAC name is 2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Name2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
PubChem CID159986678
Molecular FormulaC24H24N4O4S4
Molecular Weight560.75 g/mol
Exact Mass560.07
IUPAC Name2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C1/Nc2ccccc2S1.COC(=O)C(C#N)=C(SC)SC.Nc1ccccc1S
InChIInChI=1S/C11H8N2O2S.C7H9NO2S2.C6H7NS/c1-15-11(14)7(6-12)10-13-8-4-2-3-5-9(8)16-10;1-10-6(9)5(4-8)7(11-2)12-3;7-5-3-1-2-4-6(5)8/h2-5,13H,1H3;1-3H3;1-4,8H,7H2/b10-7-;;
InChIKeyOGKQOHPLJYBFDY-QISVCDMNSA-N
XLogP5.29
TPSA138.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 6822789
methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate
CID 22978657
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide
CID 6098146
2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide
CID 6809595
methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate
CID 88706540
methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
CID 5177083
ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
CID 5382690
methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate
CID 10333674
methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate
CID 54718909
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate?
The IUPAC name of 2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate (CID 159986678) is 2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate.
What is the SMILES notation for 2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate?
The canonical SMILES for 2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate is COC(=O)/C(C#N)=C1/Nc2ccccc2S1.COC(=O)C(C#N)=C(SC)SC.Nc1ccccc1S.
What is the InChIKey of 2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate?
The InChIKey is OGKQOHPLJYBFDY-QISVCDMNSA-N. The full InChI is InChI=1S/C11H8N2O2S.C7H9NO2S2.C6H7NS/c1-15-11(14)7(6-12)10-13-8-4-2-3-5-9(8)16-10;1-10-6(9)5(4-8)7(11-2)12-3;7-5-3-1-2-4-6(5)8/h2-5,13H,1H3;1-3H3;1-4,8H,7H2/b10-7-;;.
What are the key properties of 2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate?
2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate has a molecular weight of 560.75 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate is sourced from PubChem (CID 159986678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).