N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide

C22H18N4O4S2 — CID 126351476

IUPACN-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide
SMILESCc1c(/C=N\N2C(=O)CSC2=S)c2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O4S2/c1-13-16(9-23-26-21(28)11-32-22(26)31)15-4-2-3-5-17(15)25(13)10-20(27)24-14-6-7-18-19(8-14)30-12-29-18/h2-9H,10-12H2,1H3,(H,24,27)/b23-9-
InChIKeyJKWDHUKPLBBCQU-AQHIEDMUSA-N
MW466.54 g/mol
LogP3.51
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide (PubChem CID 126351476) has the molecular formula C22H18N4O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide
PubChem CID126351476
Molecular FormulaC22H18N4O4S2
Molecular Weight466.54 g/mol
Exact Mass466.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide
SMILESCc1c(/C=N\N2C(=O)CSC2=S)c2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O4S2/c1-13-16(9-23-26-21(28)11-32-22(26)31)15-4-2-3-5-17(15)25(13)10-20(27)24-14-6-7-18-19(8-14)30-12-29-18/h2-9H,10-12H2,1H3,(H,24,27)/b23-9-
InChIKeyJKWDHUKPLBBCQU-AQHIEDMUSA-N
XLogP3.51
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 126349034
N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]acetamide
CID 126356677
N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126358685
N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide
CID 126364661
N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide
CID 126347809
butyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126350537
N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9313892
2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763301
N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7668038
2-[5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3890291
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030627
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 3432115

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide (CID 126351476) is N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide is Cc1c(/C=N\N2C(=O)CSC2=S)c2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide?
The InChIKey is JKWDHUKPLBBCQU-AQHIEDMUSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c1-13-16(9-23-26-21(28)11-32-22(26)31)15-4-2-3-5-17(15)25(13)10-20(27)24-14-6-7-18-19(8-14)30-12-29-18/h2-9H,10-12H2,1H3,(H,24,27)/b23-9-.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide has a molecular weight of 466.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]indol-1-yl]acetamide is sourced from PubChem (CID 126351476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).