N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide

C22H17N3O5S — CID 38350367

IUPACN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C22H17N3O5S/c26-20(16-11-14-3-1-2-4-15(14)24-16)23-7-8-25-21(27)19(31-22(25)28)10-13-5-6-17-18(9-13)30-12-29-17/h1-6,9-11,24H,7-8,12H2,(H,23,26)/b19-10-
InChIKeyUEQXFSOXZIBRGS-GRSHGNNSSA-N
MW435.46 g/mol
LogP3.36
Rot. Bonds5

About N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide (PubChem CID 38350367) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide
PubChem CID38350367
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC NameN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C22H17N3O5S/c26-20(16-11-14-3-1-2-4-15(14)24-16)23-7-8-25-21(27)19(31-22(25)28)10-13-5-6-17-18(9-13)30-12-29-17/h1-6,9-11,24H,7-8,12H2,(H,23,26)/b19-10-
InChIKeyUEQXFSOXZIBRGS-GRSHGNNSSA-N
XLogP3.36
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-chloro-1H-indole-2-carboxamide
CID 38356860
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4,6-dimethyl-1H-indole-2-carboxamide
CID 46569595
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenyltriazole-4-carboxamide
CID 46686454
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 2675558
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide
CID 17470616
4-acetyl-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 24537869
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4,5-trimethylfuran-3-carboxamide
CID 38352248
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-difluorobenzamide
CID 26211044
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 42936595
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 24658482
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55755655
N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide
CID 55882805

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide (CID 38350367) is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide?
The InChIKey is UEQXFSOXZIBRGS-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H17N3O5S/c26-20(16-11-14-3-1-2-4-15(14)24-16)23-7-8-25-21(27)19(31-22(25)28)10-13-5-6-17-18(9-13)30-12-29-17/h1-6,9-11,24H,7-8,12H2,(H,23,26)/b19-10-.
What are the key properties of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide?
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 38350367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).