ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C23H25ClN4O5S2 — CID 3458641

About ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 3458641) has the molecular formula C23H25ClN4O5S2 and a molecular weight of 537.06 g/mol. Its IUPAC name is ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• PubChem CID: 3458641
• Molecular Formula: C23H25ClN4O5S2
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.10
• IUPAC Name: ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4c(Cl)ccc(C)c4n3C)cc2)CC1
• InChI: InChI=1S/C23H25ClN4O5S2/c1-4-33-23(30)27-11-13-28(14-12-27)35(31,32)17-8-6-16(7-9-17)21(29)25-22-26(3)19-15(2)5-10-18(24)20(19)34-22/h5-10H,4,11-14H2,1-3H3/b25-22-
• InChIKey: LHXQIZDMKXEOQN-LVWGJNHUSA-N
• XLogP: 3.41
• TPSA: 101.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 3458641) is ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4c(Cl)ccc(C)c4n3C)cc2)CC1.

What is the InChIKey of ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The InChIKey is LHXQIZDMKXEOQN-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H25ClN4O5S2/c1-4-33-23(30)27-11-13-28(14-12-27)35(31,32)17-8-6-16(7-9-17)21(29)25-22-26(3)19-15(2)5-10-18(24)20(19)34-22/h5-10H,4,11-14H2,1-3H3/b25-22-.

What are the key properties of ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 537.06 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3458641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).