4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide

C17H21N9O4S3 — CID 145214466

IUPAC4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide
SMILES[H]/N=C(\N)c1nc2c(-c3ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c3/C(N)=N/NN)cccc2s1
InChIInChI=1S/C17H21N9O4S3/c18-6-7-32(27,28)11-5-4-8(12(16(21)25-26-22)14(11)33(23,29)30)9-2-1-3-10-13(9)24-17(31-10)15(19)20/h1-5,26H,6-7,18,22H2,(H3,19,20)(H2,21,25)(H2,23,29,30)
InChIKeyGTECQGIMUOVMLT-UHFFFAOYSA-N
MW511.62 g/mol
LogP-1.29
Rot. Bonds8

About 4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide

4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide (PubChem CID 145214466) has the molecular formula C17H21N9O4S3 and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide.

Molecular Properties

Compound Name4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide
PubChem CID145214466
Molecular FormulaC17H21N9O4S3
Molecular Weight511.62 g/mol
Exact Mass511.09
IUPAC Name4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide
SMILES[H]/N=C(\N)c1nc2c(-c3ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c3/C(N)=N/NN)cccc2s1
InChIInChI=1S/C17H21N9O4S3/c18-6-7-32(27,28)11-5-4-8(12(16(21)25-26-22)14(11)33(23,29)30)9-2-1-3-10-13(9)24-17(31-10)15(19)20/h1-5,26H,6-7,18,22H2,(H3,19,20)(H2,21,25)(H2,23,29,30)
InChIKeyGTECQGIMUOVMLT-UHFFFAOYSA-N
XLogP-1.29
TPSA259.51 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 5-1.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide?
The IUPAC name of 4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide (CID 145214466) is 4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide.
What is the SMILES notation for 4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide?
The canonical SMILES for 4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide is [H]/N=C(\N)c1nc2c(-c3ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c3/C(N)=N/NN)cccc2s1.
What is the InChIKey of 4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide?
The InChIKey is GTECQGIMUOVMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N9O4S3/c18-6-7-32(27,28)11-5-4-8(12(16(21)25-26-22)14(11)33(23,29)30)9-2-1-3-10-13(9)24-17(31-10)15(19)20/h1-5,26H,6-7,18,22H2,(H3,19,20)(H2,21,25)(H2,23,29,30).
What are the key properties of 4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide?
4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide has a molecular weight of 511.62 g/mol, XLogP of -1.29, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethylsulfonyl)-2-[(Z)-N'-hydrazinylcarbamimidoyl]-3-sulfamoylphenyl]-1,3-benzothiazole-2-carboximidamide is sourced from PubChem (CID 145214466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).