3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one

C27H24N4O4S — CID 23799985

IUPAC3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccccc3OC)n2N=C2C(=O)N(C)c3ccccc32)c1
InChIInChI=1S/C27H24N4O4S/c1-30-21-11-7-5-9-18(21)25(26(30)32)29-31-22(19-15-17(33-2)13-14-23(19)34-3)16-36-27(31)28-20-10-6-8-12-24(20)35-4/h5-16H,1-4H3/b28-27-,29-25?
InChIKeyBNXUPSOPRYRAEA-ZBAXQYRFSA-N
MW500.58 g/mol
LogP4.70
Rot. Bonds6

About 3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one

3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one (PubChem CID 23799985) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one.

Molecular Properties

Compound Name3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one
PubChem CID23799985
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccccc3OC)n2N=C2C(=O)N(C)c3ccccc32)c1
InChIInChI=1S/C27H24N4O4S/c1-30-21-11-7-5-9-18(21)25(26(30)32)29-31-22(19-15-17(33-2)13-14-23(19)34-3)16-36-27(31)28-20-10-6-8-12-24(20)35-4/h5-16H,1-4H3/b28-27-,29-25?
InChIKeyBNXUPSOPRYRAEA-ZBAXQYRFSA-N
XLogP4.70
TPSA77.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one?
The IUPAC name of 3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one (CID 23799985) is 3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one.
What is the SMILES notation for 3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one?
The canonical SMILES for 3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one is COc1ccc(OC)c(-c2cs/c(=N\c3ccccc3OC)n2N=C2C(=O)N(C)c3ccccc32)c1.
What is the InChIKey of 3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one?
The InChIKey is BNXUPSOPRYRAEA-ZBAXQYRFSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-30-21-11-7-5-9-18(21)25(26(30)32)29-31-22(19-15-17(33-2)13-14-23(19)34-3)16-36-27(31)28-20-10-6-8-12-24(20)35-4/h5-16H,1-4H3/b28-27-,29-25?.
What are the key properties of 3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one?
3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one has a molecular weight of 500.58 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-dimethoxyphenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one is sourced from PubChem (CID 23799985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).