benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate

C28H27ClN4O5S — CID 118034889

IUPACbenzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCOc1cccc(OC)c1C(=O)NC1CN(C(=O)OCc2ccccc2)CC1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C28H27ClN4O5S/c1-36-22-9-6-10-23(37-2)25(22)26(34)30-20-14-33(28(35)38-16-17-7-4-3-5-8-17)15-21(20)32-27-31-19-12-11-18(29)13-24(19)39-27/h3-13,20-21H,14-16H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyYUAQEWZWSNKNGF-UHFFFAOYSA-N
MW567.07 g/mol
LogP5.20
Rot. Bonds8

About benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate

benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 118034889) has the molecular formula C28H27ClN4O5S and a molecular weight of 567.07 g/mol. Its IUPAC name is benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID118034889
Molecular FormulaC28H27ClN4O5S
Molecular Weight567.07 g/mol
Exact Mass566.14
IUPAC Namebenzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCOc1cccc(OC)c1C(=O)NC1CN(C(=O)OCc2ccccc2)CC1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C28H27ClN4O5S/c1-36-22-9-6-10-23(37-2)25(22)26(34)30-20-14-33(28(35)38-16-17-7-4-3-5-8-17)15-21(20)32-27-31-19-12-11-18(29)13-24(19)39-27/h3-13,20-21H,14-16H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyYUAQEWZWSNKNGF-UHFFFAOYSA-N
XLogP5.20
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.07
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate (CID 118034889) is benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate is COc1cccc(OC)c1C(=O)NC1CN(C(=O)OCc2ccccc2)CC1Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is YUAQEWZWSNKNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5S/c1-36-22-9-6-10-23(37-2)25(22)26(34)30-20-14-33(28(35)38-16-17-7-4-3-5-8-17)15-21(20)32-27-31-19-12-11-18(29)13-24(19)39-27/h3-13,20-21H,14-16H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate?
benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 567.07 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118034889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).