ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C33H29N5O5S — CID 137465141

IUPACethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CC(NC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn3ccccc3n2)n1
InChIInChI=1S/C33H29N5O5S/c1-2-42-32(40)27-19-44-30(36-27)28-15-20(16-38(28)31(39)26-17-37-14-8-7-13-29(37)35-26)34-33(41)43-18-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h3-14,17,19-20,25,28H,2,15-16,18H2,1H3,(H,34,41)
InChIKeyFPBJUAXUBJKNGW-UHFFFAOYSA-N
MW607.69 g/mol
LogP5.46
Rot. Bonds7

About ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 137465141) has the molecular formula C33H29N5O5S and a molecular weight of 607.69 g/mol. Its IUPAC name is ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID137465141
Molecular FormulaC33H29N5O5S
Molecular Weight607.69 g/mol
Exact Mass607.19
IUPAC Nameethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CC(NC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn3ccccc3n2)n1
InChIInChI=1S/C33H29N5O5S/c1-2-42-32(40)27-19-44-30(36-27)28-15-20(16-38(28)31(39)26-17-37-14-8-7-13-29(37)35-26)34-33(41)43-18-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h3-14,17,19-20,25,28H,2,15-16,18H2,1H3,(H,34,41)
InChIKeyFPBJUAXUBJKNGW-UHFFFAOYSA-N
XLogP5.46
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 137465141) is ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2CC(NC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn3ccccc3n2)n1.
What is the InChIKey of ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is FPBJUAXUBJKNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O5S/c1-2-42-32(40)27-19-44-30(36-27)28-15-20(16-38(28)31(39)26-17-37-14-8-7-13-29(37)35-26)34-33(41)43-18-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h3-14,17,19-20,25,28H,2,15-16,18H2,1H3,(H,34,41).
What are the key properties of ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 607.69 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 137465141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).