3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid

C28H25N3O3S — CID 118696622

IUPAC3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
SMILESC=C(/C=C\C=C/C)c1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C(=O)O)c4c2CCCC4)C(=O)N3)cs1
InChIInChI=1S/C28H25N3O3S/c1-3-4-5-8-16(2)27-31-24(15-35-27)17-11-12-22-20(13-17)21(26(32)30-22)14-23-18-9-6-7-10-19(18)25(29-23)28(33)34/h3-5,8,11-15,29H,2,6-7,9-10H2,1H3,(H,30,32)(H,33,34)/b4-3-,8-5-,21-14-
InChIKeyNCUPVVJUIOMKDU-XPVJXDEISA-N
MW483.59 g/mol
LogP6.35
Rot. Bonds6

About 3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid

3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid (PubChem CID 118696622) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
PubChem CID118696622
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
SMILESC=C(/C=C\C=C/C)c1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C(=O)O)c4c2CCCC4)C(=O)N3)cs1
InChIInChI=1S/C28H25N3O3S/c1-3-4-5-8-16(2)27-31-24(15-35-27)17-11-12-22-20(13-17)21(26(32)30-22)14-23-18-9-6-7-10-19(18)25(29-23)28(33)34/h3-5,8,11-15,29H,2,6-7,9-10H2,1H3,(H,30,32)(H,33,34)/b4-3-,8-5-,21-14-
InChIKeyNCUPVVJUIOMKDU-XPVJXDEISA-N
XLogP6.35
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?
The IUPAC name of 3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid (CID 118696622) is 3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid is C=C(/C=C\C=C/C)c1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C(=O)O)c4c2CCCC4)C(=O)N3)cs1.
What is the InChIKey of 3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?
The InChIKey is NCUPVVJUIOMKDU-XPVJXDEISA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-3-4-5-8-16(2)27-31-24(15-35-27)17-11-12-22-20(13-17)21(26(32)30-22)14-23-18-9-6-7-10-19(18)25(29-23)28(33)34/h3-5,8,11-15,29H,2,6-7,9-10H2,1H3,(H,30,32)(H,33,34)/b4-3-,8-5-,21-14-.
What are the key properties of 3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?
3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid has a molecular weight of 483.59 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[5-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid is sourced from PubChem (CID 118696622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).