ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate

C27H26ClN5O4S — CID 54583290

About ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate

ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate (PubChem CID 54583290) has the molecular formula C27H26ClN5O4S and a molecular weight of 552.06 g/mol. Its IUPAC name is ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate
• PubChem CID: 54583290
• Molecular Formula: C27H26ClN5O4S
• Molecular Weight: 552.06 g/mol
• Exact Mass: 551.14
• IUPAC Name: ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
• InChI: InChI=1S/C27H26ClN5O4S/c1-3-37-24(34)11-15-4-6-19(30-25(35)22-13-16-12-17(28)5-7-18(16)29-22)21(10-15)31-26(36)27-32-20-8-9-33(2)14-23(20)38-27/h4-7,10,12-13,29H,3,8-9,11,14H2,1-2H3,(H,30,35)(H,31,36)
• InChIKey: TZXJAKPSNICQKT-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.06
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate (CID 54583290) is ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1.

What is the InChIKey of ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate?

The InChIKey is TZXJAKPSNICQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O4S/c1-3-37-24(34)11-15-4-6-19(30-25(35)22-13-16-12-17(28)5-7-18(16)29-22)21(10-15)31-26(36)27-32-20-8-9-33(2)14-23(20)38-27/h4-7,10,12-13,29H,3,8-9,11,14H2,1-2H3,(H,30,35)(H,31,36).

What are the key properties of ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate?

ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate has a molecular weight of 552.06 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenyl]acetate is sourced from PubChem (CID 54583290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).