benzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate

C28H26N4O4S2 — CID 75276971

IUPACbenzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESCOc1ccc(Cc2cnc(NC(=O)C3CSC(c4ccncc4)N3C(=O)OCc3ccccc3)s2)cc1
InChIInChI=1S/C28H26N4O4S2/c1-35-22-9-7-19(8-10-22)15-23-16-30-27(38-23)31-25(33)24-18-37-26(21-11-13-29-14-12-21)32(24)28(34)36-17-20-5-3-2-4-6-20/h2-14,16,24,26H,15,17-18H2,1H3,(H,30,31,33)
InChIKeyWYTUZCCIHIFRSP-UHFFFAOYSA-N
MW546.67 g/mol
LogP5.53
Rot. Bonds8

About benzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate

benzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (PubChem CID 75276971) has the molecular formula C28H26N4O4S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is benzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
PubChem CID75276971
Molecular FormulaC28H26N4O4S2
Molecular Weight546.67 g/mol
Exact Mass546.14
IUPAC Namebenzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESCOc1ccc(Cc2cnc(NC(=O)C3CSC(c4ccncc4)N3C(=O)OCc3ccccc3)s2)cc1
InChIInChI=1S/C28H26N4O4S2/c1-35-22-9-7-19(8-10-22)15-23-16-30-27(38-23)31-25(33)24-18-37-26(21-11-13-29-14-12-21)32(24)28(34)36-17-20-5-3-2-4-6-20/h2-14,16,24,26H,15,17-18H2,1H3,(H,30,31,33)
InChIKeyWYTUZCCIHIFRSP-UHFFFAOYSA-N
XLogP5.53
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of benzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (CID 75276971) is benzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is COc1ccc(Cc2cnc(NC(=O)C3CSC(c4ccncc4)N3C(=O)OCc3ccccc3)s2)cc1.
What is the InChIKey of benzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The InChIKey is WYTUZCCIHIFRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S2/c1-35-22-9-7-19(8-10-22)15-23-16-30-27(38-23)31-25(33)24-18-37-26(21-11-13-29-14-12-21)32(24)28(34)36-17-20-5-3-2-4-6-20/h2-14,16,24,26H,15,17-18H2,1H3,(H,30,31,33).
What are the key properties of benzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
benzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate has a molecular weight of 546.67 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 75276971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).