N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide

C17H14Cl2N6OS — CID 145146541

IUPACN-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide
SMILES[H]/N=C/c1c(N)ccc(Nc2nnc(-c3cc(NC(C)=O)ccc3Cl)s2)c1Cl
InChIInChI=1S/C17H14Cl2N6OS/c1-8(26)22-9-2-3-12(18)10(6-9)16-24-25-17(27-16)23-14-5-4-13(21)11(7-20)15(14)19/h2-7,20H,21H2,1H3,(H,22,26)(H,23,25)/b20-7+
InChIKeyUZHVZQAUBIGZJP-IFRROFPPSA-N
MW421.31 g/mol
LogP4.79
Rot. Bonds5

About N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide

N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide (PubChem CID 145146541) has the molecular formula C17H14Cl2N6OS and a molecular weight of 421.31 g/mol. Its IUPAC name is N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide
PubChem CID145146541
Molecular FormulaC17H14Cl2N6OS
Molecular Weight421.31 g/mol
Exact Mass420.03
IUPAC NameN-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide
SMILES[H]/N=C/c1c(N)ccc(Nc2nnc(-c3cc(NC(C)=O)ccc3Cl)s2)c1Cl
InChIInChI=1S/C17H14Cl2N6OS/c1-8(26)22-9-2-3-12(18)10(6-9)16-24-25-17(27-16)23-14-5-4-13(21)11(7-20)15(14)19/h2-7,20H,21H2,1H3,(H,22,26)(H,23,25)/b20-7+
InChIKeyUZHVZQAUBIGZJP-IFRROFPPSA-N
XLogP4.79
TPSA116.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide
CID 145146558
2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine
CID 134297751
4-amino-N-(3,4-dichlorophenyl)-3-methanimidoylbenzamide
CID 129089974
2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 157134911
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide
CID 122522580
3-chloro-2-methanimidoyl-4-methylaniline
CID 89070323
1-(4-amino-3-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CID 82861820
N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide
CID 167446810
N-(4-acetamido-3-aminophenyl)acetamide;hydrochloride
CID 17385562
methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
CID 139239204
3,4-dichloro-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 135491768
(E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 108766372

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide?
The IUPAC name of N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide (CID 145146541) is N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide.
What is the SMILES notation for N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide?
The canonical SMILES for N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide is [H]/N=C/c1c(N)ccc(Nc2nnc(-c3cc(NC(C)=O)ccc3Cl)s2)c1Cl.
What is the InChIKey of N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide?
The InChIKey is UZHVZQAUBIGZJP-IFRROFPPSA-N. The full InChI is InChI=1S/C17H14Cl2N6OS/c1-8(26)22-9-2-3-12(18)10(6-9)16-24-25-17(27-16)23-14-5-4-13(21)11(7-20)15(14)19/h2-7,20H,21H2,1H3,(H,22,26)(H,23,25)/b20-7+.
What are the key properties of N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide?
N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide has a molecular weight of 421.31 g/mol, XLogP of 4.79, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide is sourced from PubChem (CID 145146541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).