1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea

C21H21Cl2N5O3S2 — CID 146291789

About 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea

1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea (PubChem CID 146291789) has the molecular formula C21H21Cl2N5O3S2 and a molecular weight of 526.47 g/mol. Its IUPAC name is 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea.

Molecular Properties

• Compound Name: 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea
• PubChem CID: 146291789
• Molecular Formula: C21H21Cl2N5O3S2
• Molecular Weight: 526.47 g/mol
• Exact Mass: 525.05
• IUPAC Name: 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea
• SMILES: Cc1ncc(S(=O)(=O)NC(=O)NC/C=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)s1
• InChI: InChI=1S/C21H21Cl2N5O3S2/c1-13-25-11-19(32-13)33(30,31)27-21(29)24-8-7-14-3-2-4-15-10-26-28(20(14)15)12-16-5-6-17(22)9-18(16)23/h5-7,9-11H,2-4,8,12H2,1H3,(H2,24,27,29)/b14-7+
• InChIKey: QTIXZSCAKYBOJX-VGOFMYFVSA-N
• XLogP: 4.41
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea?

The IUPAC name of 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea (CID 146291789) is 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea.

What is the SMILES notation for 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea?

The canonical SMILES for 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea is Cc1ncc(S(=O)(=O)NC(=O)NC/C=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)s1.

What is the InChIKey of 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea?

The InChIKey is QTIXZSCAKYBOJX-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H21Cl2N5O3S2/c1-13-25-11-19(32-13)33(30,31)27-21(29)24-8-7-14-3-2-4-15-10-26-28(20(14)15)12-16-5-6-17(22)9-18(16)23/h5-7,9-11H,2-4,8,12H2,1H3,(H2,24,27,29)/b14-7+.

What are the key properties of 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea?

1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea has a molecular weight of 526.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea is sourced from PubChem (CID 146291789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).