3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole

C31H24Cl3N5O4S2 — CID 91802548

IUPAC3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
SMILESO=C(NCC(C(=O)Nc1ccccc1)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O
InChIInChI=1S/C31H24Cl3N5O4S2/c32-21-12-13-23(28(17-21)39(45(42)43)29-27(37-44-38-29)15-19-7-3-1-4-8-19)30(40)35-18-24(20-11-14-25(33)26(34)16-20)31(41)36-22-9-5-2-6-10-22/h1-14,16-17,24H,15,18H2,(H,35,40)(H,36,41)(H,42,43)
InChIKeyHWNZCQFEILNXTR-UHFFFAOYSA-N
MW701.06 g/mol
LogP7.52
Rot. Bonds11

About 3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole

3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole (PubChem CID 91802548) has the molecular formula C31H24Cl3N5O4S2 and a molecular weight of 701.06 g/mol. Its IUPAC name is 3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
PubChem CID91802548
Molecular FormulaC31H24Cl3N5O4S2
Molecular Weight701.06 g/mol
Exact Mass699.03
IUPAC Name3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
SMILESO=C(NCC(C(=O)Nc1ccccc1)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O
InChIInChI=1S/C31H24Cl3N5O4S2/c32-21-12-13-23(28(17-21)39(45(42)43)29-27(37-44-38-29)15-19-7-3-1-4-8-19)30(40)35-18-24(20-11-14-25(33)26(34)16-20)31(41)36-22-9-5-2-6-10-22/h1-14,16-17,24H,15,18H2,(H,35,40)(H,36,41)(H,42,43)
InChIKeyHWNZCQFEILNXTR-UHFFFAOYSA-N
XLogP7.52
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.06
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68831703
3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68829682
3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68772428
3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68833391
3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68774334
3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
CID 68770820
3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91006018
3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91214921
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91583924
3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68770896

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole?
The IUPAC name of 3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole (CID 91802548) is 3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole.
What is the SMILES notation for 3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole?
The canonical SMILES for 3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole is O=C(NCC(C(=O)Nc1ccccc1)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O.
What is the InChIKey of 3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole?
The InChIKey is HWNZCQFEILNXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl3N5O4S2/c32-21-12-13-23(28(17-21)39(45(42)43)29-27(37-44-38-29)15-19-7-3-1-4-8-19)30(40)35-18-24(20-11-14-25(33)26(34)16-20)31(41)36-22-9-5-2-6-10-22/h1-14,16-17,24H,15,18H2,(H,35,40)(H,36,41)(H,42,43).
What are the key properties of 3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole?
3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole has a molecular weight of 701.06 g/mol, XLogP of 7.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole is sourced from PubChem (CID 91802548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).