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

C22H16ClN3O5S — CID 38356860

IUPACN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-chloro-1H-indole-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H16ClN3O5S/c23-14-2-3-15-13(9-14)10-16(25-15)20(27)24-5-6-26-21(28)19(32-22(26)29)8-12-1-4-17-18(7-12)31-11-30-17/h1-4,7-10,25H,5-6,11H2,(H,24,27)/b19-8-
InChIKeyFACRUNADWBUESE-UWVJOHFNSA-N
MW469.91 g/mol
LogP4.02
Rot. Bonds5

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

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-chloro-1H-indole-2-carboxamide (PubChem CID 38356860) has the molecular formula C22H16ClN3O5S and a molecular weight of 469.91 g/mol. Its IUPAC name is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-chloro-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]-5-chloro-1H-indole-2-carboxamide
PubChem CID38356860
Molecular FormulaC22H16ClN3O5S
Molecular Weight469.91 g/mol
Exact Mass469.05
IUPAC NameN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-chloro-1H-indole-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H16ClN3O5S/c23-14-2-3-15-13(9-14)10-16(25-15)20(27)24-5-6-26-21(28)19(32-22(26)29)8-12-1-4-17-18(7-12)31-11-30-17/h1-4,7-10,25H,5-6,11H2,(H,24,27)/b19-8-
InChIKeyFACRUNADWBUESE-UWVJOHFNSA-N
XLogP4.02
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 54.02
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]-1H-indole-2-carboxamide
CID 38350367
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-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide
CID 55882805
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-difluorobenzamide
CID 26211044
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
(2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide
CID 2675673
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-methylbutanamide
CID 42936595
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide
CID 2675282
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
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]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 24658482

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]-5-chloro-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]-5-chloro-1H-indole-2-carboxamide (CID 38356860) is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-chloro-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]-5-chloro-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]-5-chloro-1H-indole-2-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)c1cc2cc(Cl)ccc2[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]-5-chloro-1H-indole-2-carboxamide?
The InChIKey is FACRUNADWBUESE-UWVJOHFNSA-N. The full InChI is InChI=1S/C22H16ClN3O5S/c23-14-2-3-15-13(9-14)10-16(25-15)20(27)24-5-6-26-21(28)19(32-22(26)29)8-12-1-4-17-18(7-12)31-11-30-17/h1-4,7-10,25H,5-6,11H2,(H,24,27)/b19-8-.
What are the key properties of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-chloro-1H-indole-2-carboxamide?
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-chloro-1H-indole-2-carboxamide has a molecular weight of 469.91 g/mol, XLogP of 4.02, 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]-5-chloro-1H-indole-2-carboxamide is sourced from PubChem (CID 38356860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).