N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide

C19H17N5O5S2 — CID 3290714

IUPACN-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O5S2/c1-3-29-15-7-4-11(8-14(15)24(27)28)17(26)22-18(30)23-19-21-13-6-5-12(20-10(2)25)9-16(13)31-19/h4-9H,3H2,1-2H3,(H,20,25)(H2,21,22,23,26,30)
InChIKeyCWAYEBGQQXLTHU-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.69
Rot. Bonds6

About N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide

N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 3290714) has the molecular formula C19H17N5O5S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
PubChem CID3290714
Molecular FormulaC19H17N5O5S2
Molecular Weight459.51 g/mol
Exact Mass459.07
IUPAC NameN-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O5S2/c1-3-29-15-7-4-11(8-14(15)24(27)28)17(26)22-18(30)23-19-21-13-6-5-12(20-10(2)25)9-16(13)31-19/h4-9H,3H2,1-2H3,(H,20,25)(H2,21,22,23,26,30)
InChIKeyCWAYEBGQQXLTHU-UHFFFAOYSA-N
XLogP3.69
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 5239584
4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide
CID 1339508
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2296882
3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1048280
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3397688
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338561
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17114760
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 5197092
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56572354
3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 22778621
3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide
CID 23100746

Frequently Asked Questions

What is the IUPAC name of N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide (CID 3290714) is N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is CWAYEBGQQXLTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S2/c1-3-29-15-7-4-11(8-14(15)24(27)28)17(26)22-18(30)23-19-21-13-6-5-12(20-10(2)25)9-16(13)31-19/h4-9H,3H2,1-2H3,(H,20,25)(H2,21,22,23,26,30).
What are the key properties of N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 459.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 3290714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).