(5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

C23H20ClF3N4O3S — CID 53355824

IUPAC(5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N(CCO)CCO)S/C1=C\c1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C23H20ClF3N4O3S/c24-17-3-2-15(18(11-17)23(25,26)27)13-31-19-4-1-14(9-16(19)12-28-31)10-20-21(34)29-22(35-20)30(5-7-32)6-8-33/h1-4,9-12,32-33H,5-8,13H2/b20-10-
InChIKeyCYQRLVNZWSHKQP-JMIUGGIZSA-N
MW524.95 g/mol
LogP4.01
Rot. Bonds7

About (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 53355824) has the molecular formula C23H20ClF3N4O3S and a molecular weight of 524.95 g/mol. Its IUPAC name is (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
PubChem CID53355824
Molecular FormulaC23H20ClF3N4O3S
Molecular Weight524.95 g/mol
Exact Mass524.09
IUPAC Name(5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N(CCO)CCO)S/C1=C\c1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C23H20ClF3N4O3S/c24-17-3-2-15(18(11-17)23(25,26)27)13-31-19-4-1-14(9-16(19)12-28-31)10-20-21(34)29-22(35-20)30(5-7-32)6-8-33/h1-4,9-12,32-33H,5-8,13H2/b20-10-
InChIKeyCYQRLVNZWSHKQP-JMIUGGIZSA-N
XLogP4.01
TPSA90.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.95
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 53355824) is (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N(CCO)CCO)S/C1=C\c1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is CYQRLVNZWSHKQP-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3S/c24-17-3-2-15(18(11-17)23(25,26)27)13-31-19-4-1-14(9-16(19)12-28-31)10-20-21(34)29-22(35-20)30(5-7-32)6-8-33/h1-4,9-12,32-33H,5-8,13H2/b20-10-.
What are the key properties of (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 524.95 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 53355824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).