(4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C56H58ClN5O4S — CID 171731324

About (4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

(4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 171731324) has the molecular formula C56H58ClN5O4S and a molecular weight of 932.63 g/mol. Its IUPAC name is (4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 171731324
• Molecular Formula: C56H58ClN5O4S
• Molecular Weight: 932.63 g/mol
• Exact Mass: 931.39
• IUPAC Name: (4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• SMILES: CCN1/C(=C/C2=C(O)/C(=c3\ccc4ccc(C5=C(O)/C(=c6\ccc7cccc8c7c6=NC(CC(C)C)(CC(C)C)N8)C5=O)c5c4c3=NC(CC(C)C)(CC(C)C)N5)C2=O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C56H58ClN5O4S/c1-10-62-40-22-34(57)17-21-41(40)67-42(62)23-38-51(63)45(52(38)64)35-19-15-33-16-20-37(50-44(33)49(35)60-56(61-50,26-30(6)7)27-31(8)9)47-53(65)46(54(47)66)36-18-14-32-12-11-13-39-43(32)48(36)59-55(58-39,24-28(2)3)25-29(4)5/h11-23,28-31,58,61,63,65H,10,24-27H2,1-9H3/b42-23-,45-35-,46-36-
• InChIKey: MELXNZQYUUXZPI-IUJVRKFDSA-N
• XLogP: 11.04
• TPSA: 126.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.63
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of (4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 171731324) is (4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for (4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for (4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is CCN1/C(=C/C2=C(O)/C(=c3\ccc4ccc(C5=C(O)/C(=c6\ccc7cccc8c7c6=NC(CC(C)C)(CC(C)C)N8)C5=O)c5c4c3=NC(CC(C)C)(CC(C)C)N5)C2=O)Sc2ccc(Cl)cc21.

What is the InChIKey of (4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is MELXNZQYUUXZPI-IUJVRKFDSA-N. The full InChI is InChI=1S/C56H58ClN5O4S/c1-10-62-40-22-34(57)17-21-41(40)67-42(62)23-38-51(63)45(52(38)64)35-19-15-33-16-20-37(50-44(33)49(35)60-56(61-50,26-30(6)7)27-31(8)9)47-53(65)46(54(47)66)36-18-14-32-12-11-13-39-43(32)48(36)59-55(58-39,24-28(2)3)25-29(4)5/h11-23,28-31,58,61,63,65H,10,24-27H2,1-9H3/b42-23-,45-35-,46-36-.

What are the key properties of (4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

(4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 932.63 g/mol, XLogP of 11.04, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[9-[(3Z)-3-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 171731324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).