(6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

C26H25N3O3S — CID 2479992

IUPAC(6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
SMILESC[C@H]1CCc2[nH]c3ccc(C(=O)NCCN4C(=O)S/C(=C\c5ccccc5)C4=O)cc3c2C1
InChIInChI=1S/C26H25N3O3S/c1-16-7-9-21-19(13-16)20-15-18(8-10-22(20)28-21)24(30)27-11-12-29-25(31)23(33-26(29)32)14-17-5-3-2-4-6-17/h2-6,8,10,14-16,28H,7,9,11-13H2,1H3,(H,27,30)/b23-14-/t16-/m0/s1
InChIKeyZJPXSVKAKCVHJI-ZGWJWYQGSA-N
MW459.57 g/mol
LogP4.76
Rot. Bonds5

About (6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

(6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (PubChem CID 2479992) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is (6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.

Molecular Properties

Compound Name(6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
PubChem CID2479992
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name(6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
SMILESC[C@H]1CCc2[nH]c3ccc(C(=O)NCCN4C(=O)S/C(=C\c5ccccc5)C4=O)cc3c2C1
InChIInChI=1S/C26H25N3O3S/c1-16-7-9-21-19(13-16)20-15-18(8-10-22(20)28-21)24(30)27-11-12-29-25(31)23(33-26(29)32)14-17-5-3-2-4-6-17/h2-6,8,10,14-16,28H,7,9,11-13H2,1H3,(H,27,30)/b23-14-/t16-/m0/s1
InChIKeyZJPXSVKAKCVHJI-ZGWJWYQGSA-N
XLogP4.76
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(6R)-N-(2-acetamidoethyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 41090432
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyclopentyloxy-3-methoxybenzamide
CID 52651946
(6S)-6-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 9119789
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-bromobenzamide
CID 5125609
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-chloro-4-hydroxybenzamide
CID 71904415
N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 46586320
(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 2114335
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]naphthalene-2-carboxamide
CID 18273175
N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 27845138
(6S)-N-(3-imidazol-1-ylpropyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 36922905
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclopropanecarboxamide
CID 26186571
N-[(1,1-dioxothietan-3-yl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 154765988

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The IUPAC name of (6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (CID 2479992) is (6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.
What is the SMILES notation for (6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The canonical SMILES for (6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is C[C@H]1CCc2[nH]c3ccc(C(=O)NCCN4C(=O)S/C(=C\c5ccccc5)C4=O)cc3c2C1.
What is the InChIKey of (6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The InChIKey is ZJPXSVKAKCVHJI-ZGWJWYQGSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-16-7-9-21-19(13-16)20-15-18(8-10-22(20)28-21)24(30)27-11-12-29-25(31)23(33-26(29)32)14-17-5-3-2-4-6-17/h2-6,8,10,14-16,28H,7,9,11-13H2,1H3,(H,27,30)/b23-14-/t16-/m0/s1.
What are the key properties of (6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
(6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is sourced from PubChem (CID 2479992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).